| --- |
| configs: |
| - config_name: bandgap-test-filtered |
| data_files: |
| - split: fold_0 |
| path: bandgap-test-filtered/fold_0-* |
| - split: fold_1 |
| path: bandgap-test-filtered/fold_1-* |
| - split: fold_2 |
| path: bandgap-test-filtered/fold_2-* |
| - split: fold_3 |
| path: bandgap-test-filtered/fold_3-* |
| - split: fold_4 |
| path: bandgap-test-filtered/fold_4-* |
| - config_name: bandgap-test-matbench |
| data_files: |
| - split: fold_0 |
| path: bandgap-test-matbench/fold_0-* |
| - split: fold_1 |
| path: bandgap-test-matbench/fold_1-* |
| - split: fold_2 |
| path: bandgap-test-matbench/fold_2-* |
| - split: fold_3 |
| path: bandgap-test-matbench/fold_3-* |
| - split: fold_4 |
| path: bandgap-test-matbench/fold_4-* |
| - config_name: bandgap-train-filtered |
| data_files: |
| - split: fold_0 |
| path: bandgap-train-filtered/fold_0-* |
| - split: fold_1 |
| path: bandgap-train-filtered/fold_1-* |
| - split: fold_2 |
| path: bandgap-train-filtered/fold_2-* |
| - split: fold_3 |
| path: bandgap-train-filtered/fold_3-* |
| - split: fold_4 |
| path: bandgap-train-filtered/fold_4-* |
| - config_name: bandgap-train-matbench |
| data_files: |
| - split: fold_0 |
| path: bandgap-train-matbench/fold_0-* |
| - split: fold_1 |
| path: bandgap-train-matbench/fold_1-* |
| - split: fold_2 |
| path: bandgap-train-matbench/fold_2-* |
| - split: fold_3 |
| path: bandgap-train-matbench/fold_3-* |
| - split: fold_4 |
| path: bandgap-train-matbench/fold_4-* |
| - config_name: form_energy-test-filtered |
| data_files: |
| - split: fold_0 |
| path: form_energy-test-filtered/fold_0-* |
| - split: fold_1 |
| path: form_energy-test-filtered/fold_1-* |
| - split: fold_2 |
| path: form_energy-test-filtered/fold_2-* |
| - split: fold_3 |
| path: form_energy-test-filtered/fold_3-* |
| - split: fold_4 |
| path: form_energy-test-filtered/fold_4-* |
| - config_name: form_energy-test-matbench |
| data_files: |
| - split: fold_0 |
| path: form_energy-test-matbench/fold_0-* |
| - split: fold_1 |
| path: form_energy-test-matbench/fold_1-* |
| - split: fold_2 |
| path: form_energy-test-matbench/fold_2-* |
| - split: fold_3 |
| path: form_energy-test-matbench/fold_3-* |
| - split: fold_4 |
| path: form_energy-test-matbench/fold_4-* |
| - config_name: form_energy-train-filtered |
| data_files: |
| - split: fold_0 |
| path: form_energy-train-filtered/fold_0-* |
| - split: fold_1 |
| path: form_energy-train-filtered/fold_1-* |
| - split: fold_2 |
| path: form_energy-train-filtered/fold_2-* |
| - split: fold_3 |
| path: form_energy-train-filtered/fold_3-* |
| - split: fold_4 |
| path: form_energy-train-filtered/fold_4-* |
| - config_name: form_energy-train-matbench |
| data_files: |
| - split: fold_0 |
| path: form_energy-train-matbench/fold_0-* |
| - split: fold_1 |
| path: form_energy-train-matbench/fold_1-* |
| - split: fold_2 |
| path: form_energy-train-matbench/fold_2-* |
| - split: fold_3 |
| path: form_energy-train-matbench/fold_3-* |
| - split: fold_4 |
| path: form_energy-train-matbench/fold_4-* |
| - config_name: gvrh-test-filtered |
| data_files: |
| - split: fold_0 |
| path: gvrh-test-filtered/fold_0-* |
| - split: fold_1 |
| path: gvrh-test-filtered/fold_1-* |
| - split: fold_2 |
| path: gvrh-test-filtered/fold_2-* |
| - split: fold_3 |
| path: gvrh-test-filtered/fold_3-* |
| - split: fold_4 |
| path: gvrh-test-filtered/fold_4-* |
| - config_name: gvrh-test-matbench |
| data_files: |
| - split: fold_0 |
| path: gvrh-test-matbench/fold_0-* |
| - split: fold_1 |
| path: gvrh-test-matbench/fold_1-* |
| - split: fold_2 |
| path: gvrh-test-matbench/fold_2-* |
| - split: fold_3 |
| path: gvrh-test-matbench/fold_3-* |
| - split: fold_4 |
| path: gvrh-test-matbench/fold_4-* |
| - config_name: gvrh-train-filtered |
| data_files: |
| - split: fold_0 |
| path: gvrh-train-filtered/fold_0-* |
| - split: fold_1 |
| path: gvrh-train-filtered/fold_1-* |
| - split: fold_2 |
| path: gvrh-train-filtered/fold_2-* |
| - split: fold_3 |
| path: gvrh-train-filtered/fold_3-* |
| - split: fold_4 |
| path: gvrh-train-filtered/fold_4-* |
| - config_name: gvrh-train-matbench |
| data_files: |
| - split: fold_0 |
| path: gvrh-train-matbench/fold_0-* |
| - split: fold_1 |
| path: gvrh-train-matbench/fold_1-* |
| - split: fold_2 |
| path: gvrh-train-matbench/fold_2-* |
| - split: fold_3 |
| path: gvrh-train-matbench/fold_3-* |
| - split: fold_4 |
| path: gvrh-train-matbench/fold_4-* |
| - config_name: is-metal-test-classification |
| data_files: |
| - split: fold_0 |
| path: is-metal-test-classification/fold_0-* |
| - split: fold_1 |
| path: is-metal-test-classification/fold_1-* |
| - split: fold_2 |
| path: is-metal-test-classification/fold_2-* |
| - split: fold_3 |
| path: is-metal-test-classification/fold_3-* |
| - split: fold_4 |
| path: is-metal-test-classification/fold_4-* |
| - config_name: is-metal-test-filtered |
| data_files: |
| - split: fold_0 |
| path: is-metal-test-filtered/fold_0-* |
| - split: fold_1 |
| path: is-metal-test-filtered/fold_1-* |
| - split: fold_2 |
| path: is-metal-test-filtered/fold_2-* |
| - split: fold_3 |
| path: is-metal-test-filtered/fold_3-* |
| - split: fold_4 |
| path: is-metal-test-filtered/fold_4-* |
| - config_name: is-metal-train-classification |
| data_files: |
| - split: fold_0 |
| path: is-metal-train-classification/fold_0-* |
| - split: fold_1 |
| path: is-metal-train-classification/fold_1-* |
| - split: fold_2 |
| path: is-metal-train-classification/fold_2-* |
| - split: fold_3 |
| path: is-metal-train-classification/fold_3-* |
| - split: fold_4 |
| path: is-metal-train-classification/fold_4-* |
| - config_name: is-metal-train-filtered |
| data_files: |
| - split: fold_0 |
| path: is-metal-train-filtered/fold_0-* |
| - split: fold_1 |
| path: is-metal-train-filtered/fold_1-* |
| - split: fold_2 |
| path: is-metal-train-filtered/fold_2-* |
| - split: fold_3 |
| path: is-metal-train-filtered/fold_3-* |
| - split: fold_4 |
| path: is-metal-train-filtered/fold_4-* |
| - config_name: jdft2d-test-matbench |
| data_files: |
| - split: fold_0 |
| path: jdft2d-test-matbench/fold_0-* |
| - split: fold_1 |
| path: jdft2d-test-matbench/fold_1-* |
| - split: fold_2 |
| path: jdft2d-test-matbench/fold_2-* |
| - split: fold_3 |
| path: jdft2d-test-matbench/fold_3-* |
| - split: fold_4 |
| path: jdft2d-test-matbench/fold_4-* |
| - config_name: jdft2d-train-matbench |
| data_files: |
| - split: fold_0 |
| path: jdft2d-train-matbench/fold_0-* |
| - split: fold_1 |
| path: jdft2d-train-matbench/fold_1-* |
| - split: fold_2 |
| path: jdft2d-train-matbench/fold_2-* |
| - split: fold_3 |
| path: jdft2d-train-matbench/fold_3-* |
| - split: fold_4 |
| path: jdft2d-train-matbench/fold_4-* |
| - config_name: kvrh-test-filtered |
| data_files: |
| - split: fold_0 |
| path: kvrh-test-filtered/fold_0-* |
| - split: fold_1 |
| path: kvrh-test-filtered/fold_1-* |
| - split: fold_2 |
| path: kvrh-test-filtered/fold_2-* |
| - split: fold_3 |
| path: kvrh-test-filtered/fold_3-* |
| - split: fold_4 |
| path: kvrh-test-filtered/fold_4-* |
| - config_name: kvrh-test-matbench |
| data_files: |
| - split: fold_0 |
| path: kvrh-test-matbench/fold_0-* |
| - split: fold_1 |
| path: kvrh-test-matbench/fold_1-* |
| - split: fold_2 |
| path: kvrh-test-matbench/fold_2-* |
| - split: fold_3 |
| path: kvrh-test-matbench/fold_3-* |
| - split: fold_4 |
| path: kvrh-test-matbench/fold_4-* |
| - config_name: kvrh-train-filtered |
| data_files: |
| - split: fold_0 |
| path: kvrh-train-filtered/fold_0-* |
| - split: fold_1 |
| path: kvrh-train-filtered/fold_1-* |
| - split: fold_2 |
| path: kvrh-train-filtered/fold_2-* |
| - split: fold_3 |
| path: kvrh-train-filtered/fold_3-* |
| - split: fold_4 |
| path: kvrh-train-filtered/fold_4-* |
| - config_name: kvrh-train-matbench |
| data_files: |
| - split: fold_0 |
| path: kvrh-train-matbench/fold_0-* |
| - split: fold_1 |
| path: kvrh-train-matbench/fold_1-* |
| - split: fold_2 |
| path: kvrh-train-matbench/fold_2-* |
| - split: fold_3 |
| path: kvrh-train-matbench/fold_3-* |
| - split: fold_4 |
| path: kvrh-train-matbench/fold_4-* |
| - config_name: mattext_gvrh-test-filtered_v2 |
| data_files: |
| - split: fold_0 |
| path: mattext_gvrh-test-filtered_v2/fold_0-* |
| - split: fold_1 |
| path: mattext_gvrh-test-filtered_v2/fold_1-* |
| - split: fold_2 |
| path: mattext_gvrh-test-filtered_v2/fold_2-* |
| - split: fold_3 |
| path: mattext_gvrh-test-filtered_v2/fold_3-* |
| - split: fold_4 |
| path: mattext_gvrh-test-filtered_v2/fold_4-* |
| - config_name: perovskites-test-filtered |
| data_files: |
| - split: fold_0 |
| path: perovskites-test-filtered/fold_0-* |
| - split: fold_1 |
| path: perovskites-test-filtered/fold_1-* |
| - split: fold_2 |
| path: perovskites-test-filtered/fold_2-* |
| - split: fold_3 |
| path: perovskites-test-filtered/fold_3-* |
| - split: fold_4 |
| path: perovskites-test-filtered/fold_4-* |
| - config_name: perovskites-test-matbench |
| data_files: |
| - split: fold_0 |
| path: perovskites-test-matbench/fold_0-* |
| - split: fold_1 |
| path: perovskites-test-matbench/fold_1-* |
| - split: fold_2 |
| path: perovskites-test-matbench/fold_2-* |
| - split: fold_3 |
| path: perovskites-test-matbench/fold_3-* |
| - split: fold_4 |
| path: perovskites-test-matbench/fold_4-* |
| - config_name: perovskites-train-filtered |
| data_files: |
| - split: fold_0 |
| path: perovskites-train-filtered/fold_0-* |
| - split: fold_1 |
| path: perovskites-train-filtered/fold_1-* |
| - split: fold_2 |
| path: perovskites-train-filtered/fold_2-* |
| - split: fold_3 |
| path: perovskites-train-filtered/fold_3-* |
| - split: fold_4 |
| path: perovskites-train-filtered/fold_4-* |
| - config_name: perovskites-train-matbench |
| data_files: |
| - split: fold_0 |
| path: perovskites-train-matbench/fold_0-* |
| - split: fold_1 |
| path: perovskites-train-matbench/fold_1-* |
| - split: fold_2 |
| path: perovskites-train-matbench/fold_2-* |
| - split: fold_3 |
| path: perovskites-train-matbench/fold_3-* |
| - split: fold_4 |
| path: perovskites-train-matbench/fold_4-* |
| - config_name: phonons-test-matbench |
| data_files: |
| - split: fold_0 |
| path: phonons-test-matbench/fold_0-* |
| - split: fold_1 |
| path: phonons-test-matbench/fold_1-* |
| - split: fold_2 |
| path: phonons-test-matbench/fold_2-* |
| - split: fold_3 |
| path: phonons-test-matbench/fold_3-* |
| - split: fold_4 |
| path: phonons-test-matbench/fold_4-* |
| - config_name: phonons-train-matbench |
| data_files: |
| - split: fold_0 |
| path: phonons-train-matbench/fold_0-* |
| - split: fold_1 |
| path: phonons-train-matbench/fold_1-* |
| - split: fold_2 |
| path: phonons-train-matbench/fold_2-* |
| - split: fold_3 |
| path: phonons-train-matbench/fold_3-* |
| - split: fold_4 |
| path: phonons-train-matbench/fold_4-* |
| - config_name: pretrain100k |
| data_files: |
| - split: train |
| path: data/pretrain100k-* |
| - split: test |
| path: data/test-* |
| - config_name: pretrain100k_v2 |
| data_files: |
| - split: train |
| path: pretrain100k_v2/train-* |
| - split: test |
| path: pretrain100k_v2/test-* |
| - config_name: pretrain2m |
| data_files: |
| - split: train |
| path: data/pretrain2m-* |
| - split: test |
| path: data/test-* |
| - config_name: pretrain300k |
| data_files: |
| - split: train |
| path: data/pretrain300k-* |
| - split: test |
| path: data/test-* |
| - config_name: pretrain30k |
| data_files: |
| - split: train |
| path: data/pretrain30k-* |
| - split: test |
| path: data/test-* |
| - config_name: pretrain30k_v2 |
| data_files: |
| - split: train |
| path: pretrain30k_v2/train-* |
| - split: test |
| path: pretrain30k_v2/test-* |
| dataset_info: |
| - config_name: bandgap-test-filtered |
| features: |
| - name: composition |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 129105346 |
| num_examples: 21223 |
| - name: fold_1 |
| num_bytes: 128313475 |
| num_examples: 21223 |
| - name: fold_2 |
| num_bytes: 129114331 |
| num_examples: 21223 |
| - name: fold_3 |
| num_bytes: 128786897 |
| num_examples: 21222 |
| - name: fold_4 |
| num_bytes: 129117057 |
| num_examples: 21222 |
| download_size: 223645904 |
| dataset_size: 644437106 |
| - config_name: bandgap-test-matbench |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 129105346 |
| num_examples: 21223 |
| - name: fold_1 |
| num_bytes: 128313475 |
| num_examples: 21223 |
| - name: fold_2 |
| num_bytes: 129114331 |
| num_examples: 21223 |
| - name: fold_3 |
| num_bytes: 128786897 |
| num_examples: 21222 |
| - name: fold_4 |
| num_bytes: 129117057 |
| num_examples: 21222 |
| download_size: 223645868 |
| dataset_size: 644437106 |
| - config_name: bandgap-train-filtered |
| features: |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: cif_p1 |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 190837649 |
| num_examples: 48812 |
| - name: fold_1 |
| num_bytes: 190480137 |
| num_examples: 48697 |
| - name: fold_2 |
| num_bytes: 190905429 |
| num_examples: 48731 |
| - name: fold_3 |
| num_bytes: 190338089 |
| num_examples: 48701 |
| - name: fold_4 |
| num_bytes: 190671149 |
| num_examples: 48747 |
| download_size: 319111229 |
| dataset_size: 953232453 |
| - config_name: bandgap-train-matbench |
| features: |
| - name: labels |
| dtype: float64 |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 516010521 |
| num_examples: 84890 |
| - name: fold_1 |
| num_bytes: 516802388 |
| num_examples: 84890 |
| - name: fold_2 |
| num_bytes: 516001657 |
| num_examples: 84890 |
| - name: fold_3 |
| num_bytes: 516328722 |
| num_examples: 84891 |
| - name: fold_4 |
| num_bytes: 515998681 |
| num_examples: 84891 |
| download_size: 878547237 |
| dataset_size: 2581141969 |
| - config_name: default |
| features: |
| - name: mbid |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: atom_sequences |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: finetune_filtered_train |
| num_bytes: 233974923 |
| num_examples: 87168 |
| download_size: 61699673 |
| dataset_size: 233974923 |
| - config_name: finetune-fold-0 |
| features: |
| - name: labels |
| dtype: float64 |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| splits: |
| - name: gvrh |
| num_bytes: 13473652 |
| num_examples: 4480 |
| - name: kvrh |
| num_bytes: 13473652 |
| num_examples: 4480 |
| - name: perov |
| num_bytes: 21290412 |
| num_examples: 9088 |
| download_size: 12677423 |
| dataset_size: 48237716 |
| - config_name: form_energy-test-filtered |
| features: |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 156685566 |
| num_examples: 26551 |
| - name: fold_1 |
| num_bytes: 155886629 |
| num_examples: 26551 |
| - name: fold_2 |
| num_bytes: 156674918 |
| num_examples: 26550 |
| - name: fold_3 |
| num_bytes: 156487877 |
| num_examples: 26550 |
| - name: fold_4 |
| num_bytes: 156369121 |
| num_examples: 26550 |
| download_size: 265632344 |
| dataset_size: 782104111 |
| - config_name: form_energy-test-matbench |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 156685566 |
| num_examples: 26551 |
| - name: fold_1 |
| num_bytes: 155886629 |
| num_examples: 26551 |
| - name: fold_2 |
| num_bytes: 156674918 |
| num_examples: 26550 |
| - name: fold_3 |
| num_bytes: 156487877 |
| num_examples: 26550 |
| - name: fold_4 |
| num_bytes: 156369121 |
| num_examples: 26550 |
| download_size: 265632314 |
| dataset_size: 782104111 |
| - config_name: form_energy-train-filtered |
| features: |
| - name: crystal_text_llm |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 239520707 |
| num_examples: 62865 |
| - name: fold_1 |
| num_bytes: 239354494 |
| num_examples: 62805 |
| - name: fold_2 |
| num_bytes: 239496141 |
| num_examples: 62878 |
| - name: fold_3 |
| num_bytes: 239039481 |
| num_examples: 62774 |
| - name: fold_4 |
| num_bytes: 239648886 |
| num_examples: 62902 |
| download_size: 381974934 |
| dataset_size: 1197059709 |
| - config_name: form_energy-train-matbench |
| features: |
| - name: labels |
| dtype: float64 |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 626268028 |
| num_examples: 106201 |
| - name: fold_1 |
| num_bytes: 627066898 |
| num_examples: 106201 |
| - name: fold_2 |
| num_bytes: 626278865 |
| num_examples: 106202 |
| - name: fold_3 |
| num_bytes: 626465674 |
| num_examples: 106202 |
| - name: fold_4 |
| num_bytes: 626584789 |
| num_examples: 106202 |
| download_size: 1039311424 |
| dataset_size: 3132664254 |
| - config_name: gvrh-test-filtered |
| features: |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 4565258 |
| num_examples: 1528 |
| - name: fold_1 |
| num_bytes: 4577638 |
| num_examples: 1537 |
| - name: fold_2 |
| num_bytes: 4374577 |
| num_examples: 1475 |
| - name: fold_3 |
| num_bytes: 4446675 |
| num_examples: 1508 |
| - name: fold_4 |
| num_bytes: 4632367 |
| num_examples: 1553 |
| download_size: 7116591 |
| dataset_size: 22596515 |
| - config_name: gvrh-test-matbench |
| features: |
| - name: cif_p1 |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 8954503 |
| num_examples: 2198 |
| - name: fold_1 |
| num_bytes: 8951757 |
| num_examples: 2198 |
| - name: fold_2 |
| num_bytes: 9080544 |
| num_examples: 2197 |
| - name: fold_3 |
| num_bytes: 8956554 |
| num_examples: 2197 |
| - name: fold_4 |
| num_bytes: 8820475 |
| num_examples: 2197 |
| download_size: 12414766 |
| dataset_size: 44763833 |
| - config_name: gvrh-train-filtered |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: composition |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 13473652 |
| num_examples: 4480 |
| - name: fold_1 |
| num_bytes: 14252732 |
| num_examples: 4736 |
| - name: fold_2 |
| num_bytes: 13509972 |
| num_examples: 4480 |
| - name: fold_3 |
| num_bytes: 14295761 |
| num_examples: 4736 |
| - name: fold_4 |
| num_bytes: 13479568 |
| num_examples: 4480 |
| download_size: 21391506 |
| dataset_size: 69011685 |
| - config_name: gvrh-train-matbench |
| features: |
| - name: labels |
| dtype: float64 |
| - name: cif_p1 |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 35879591 |
| num_examples: 8789 |
| - name: fold_1 |
| num_bytes: 35882462 |
| num_examples: 8789 |
| - name: fold_2 |
| num_bytes: 35753484 |
| num_examples: 8790 |
| - name: fold_3 |
| num_bytes: 35877673 |
| num_examples: 8790 |
| - name: fold_4 |
| num_bytes: 36013752 |
| num_examples: 8790 |
| download_size: 48943032 |
| dataset_size: 179406962 |
| - config_name: is-metal-test-classification |
| features: |
| - name: zmatrix |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 128646795 |
| num_examples: 21223 |
| - name: fold_1 |
| num_bytes: 128885335 |
| num_examples: 21223 |
| - name: fold_2 |
| num_bytes: 129438888 |
| num_examples: 21223 |
| - name: fold_3 |
| num_bytes: 128982714 |
| num_examples: 21222 |
| - name: fold_4 |
| num_bytes: 129013830 |
| num_examples: 21222 |
| download_size: 223780529 |
| dataset_size: 644967562 |
| - config_name: is-metal-test-filtered |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 128646795 |
| num_examples: 21223 |
| - name: fold_1 |
| num_bytes: 128885335 |
| num_examples: 21223 |
| - name: fold_2 |
| num_bytes: 129438888 |
| num_examples: 21223 |
| - name: fold_3 |
| num_bytes: 128982714 |
| num_examples: 21222 |
| - name: fold_4 |
| num_bytes: 129013830 |
| num_examples: 21222 |
| download_size: 223780433 |
| dataset_size: 644967562 |
| - config_name: is-metal-train-classification |
| features: |
| - name: zmatrix |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: labels |
| dtype: int64 |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 516999512 |
| num_examples: 84890 |
| - name: fold_1 |
| num_bytes: 516760972 |
| num_examples: 84890 |
| - name: fold_2 |
| num_bytes: 516207544 |
| num_examples: 84890 |
| - name: fold_3 |
| num_bytes: 516663601 |
| num_examples: 84891 |
| - name: fold_4 |
| num_bytes: 516632360 |
| num_examples: 84891 |
| download_size: 788498299 |
| dataset_size: 2583263989 |
| - config_name: is-metal-train-filtered |
| features: |
| - name: local_env |
| dtype: string |
| - name: labels |
| dtype: int64 |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 177725012 |
| num_examples: 46628 |
| - name: fold_1 |
| num_bytes: 177753823 |
| num_examples: 46645 |
| - name: fold_2 |
| num_bytes: 177870813 |
| num_examples: 46748 |
| - name: fold_3 |
| num_bytes: 178275149 |
| num_examples: 46762 |
| - name: fold_4 |
| num_bytes: 178188726 |
| num_examples: 46777 |
| download_size: 294126540 |
| dataset_size: 889813523 |
| - config_name: jdft2d-test-matbench |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 288910 |
| num_examples: 128 |
| - name: fold_1 |
| num_bytes: 287849 |
| num_examples: 127 |
| - name: fold_2 |
| num_bytes: 282045 |
| num_examples: 127 |
| - name: fold_3 |
| num_bytes: 291554 |
| num_examples: 127 |
| - name: fold_4 |
| num_bytes: 287456 |
| num_examples: 127 |
| download_size: 497090 |
| dataset_size: 1437814 |
| - config_name: jdft2d-train-matbench |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: mbid |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 1152968 |
| num_examples: 508 |
| - name: fold_1 |
| num_bytes: 1154037 |
| num_examples: 509 |
| - name: fold_2 |
| num_bytes: 1159841 |
| num_examples: 509 |
| - name: fold_3 |
| num_bytes: 1150332 |
| num_examples: 509 |
| - name: fold_4 |
| num_bytes: 1154430 |
| num_examples: 509 |
| download_size: 1658885 |
| dataset_size: 5771608 |
| - config_name: kvrh-test-filtered |
| features: |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 4565258 |
| num_examples: 1528 |
| - name: fold_1 |
| num_bytes: 4577638 |
| num_examples: 1537 |
| - name: fold_2 |
| num_bytes: 4374577 |
| num_examples: 1475 |
| - name: fold_3 |
| num_bytes: 4446675 |
| num_examples: 1508 |
| - name: fold_4 |
| num_bytes: 4632367 |
| num_examples: 1553 |
| download_size: 7116591 |
| dataset_size: 22596515 |
| - config_name: kvrh-test-matbench |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 8954503 |
| num_examples: 2198 |
| - name: fold_1 |
| num_bytes: 8951757 |
| num_examples: 2198 |
| - name: fold_2 |
| num_bytes: 9080544 |
| num_examples: 2197 |
| - name: fold_3 |
| num_bytes: 8956554 |
| num_examples: 2197 |
| - name: fold_4 |
| num_bytes: 8820475 |
| num_examples: 2197 |
| download_size: 12414736 |
| dataset_size: 44763833 |
| - config_name: kvrh-train-filtered |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: composition |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 13473652 |
| num_examples: 4480 |
| - name: fold_1 |
| num_bytes: 13488529 |
| num_examples: 4480 |
| - name: fold_2 |
| num_bytes: 13899808 |
| num_examples: 4608 |
| - name: fold_3 |
| num_bytes: 9707176 |
| num_examples: 3200 |
| - name: fold_4 |
| num_bytes: 14243601 |
| num_examples: 4736 |
| download_size: 20092733 |
| dataset_size: 64812766 |
| - config_name: kvrh-train-matbench |
| features: |
| - name: labels |
| dtype: float64 |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 35879591 |
| num_examples: 8789 |
| - name: fold_1 |
| num_bytes: 35882462 |
| num_examples: 8789 |
| - name: fold_2 |
| num_bytes: 35753484 |
| num_examples: 8790 |
| - name: fold_3 |
| num_bytes: 35877673 |
| num_examples: 8790 |
| - name: fold_4 |
| num_bytes: 36013752 |
| num_examples: 8790 |
| download_size: 48980197 |
| dataset_size: 179406962 |
| - config_name: mattext_gvrh-test-filtered_v2 |
| features: |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: robocrys_rep |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 5976936 |
| num_examples: 1528 |
| - name: fold_1 |
| num_bytes: 5998821 |
| num_examples: 1537 |
| - name: fold_2 |
| num_bytes: 5720739 |
| num_examples: 1475 |
| - name: fold_3 |
| num_bytes: 5801572 |
| num_examples: 1508 |
| - name: fold_4 |
| num_bytes: 6065804 |
| num_examples: 1553 |
| download_size: 8734670 |
| dataset_size: 29563872 |
| - config_name: perovskites-test-filtered |
| features: |
| - name: atom_sequences |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 8845364 |
| num_examples: 3786 |
| - name: fold_1 |
| num_bytes: 8852648 |
| num_examples: 3786 |
| - name: fold_2 |
| num_bytes: 8827957 |
| num_examples: 3786 |
| - name: fold_3 |
| num_bytes: 8833129 |
| num_examples: 3785 |
| - name: fold_4 |
| num_bytes: 8830530 |
| num_examples: 3785 |
| download_size: 9001812 |
| dataset_size: 44189628 |
| - config_name: perovskites-test-matbench |
| features: |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: slices |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 8845364 |
| num_examples: 3786 |
| - name: fold_1 |
| num_bytes: 8852648 |
| num_examples: 3786 |
| - name: fold_2 |
| num_bytes: 8827957 |
| num_examples: 3786 |
| - name: fold_3 |
| num_bytes: 8833129 |
| num_examples: 3785 |
| - name: fold_4 |
| num_bytes: 8830530 |
| num_examples: 3785 |
| download_size: 9001872 |
| dataset_size: 44189628 |
| - config_name: perovskites-train-filtered |
| features: |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: composition |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 21290412 |
| num_examples: 9088 |
| - name: fold_1 |
| num_bytes: 20679953 |
| num_examples: 8832 |
| - name: fold_2 |
| num_bytes: 19493549 |
| num_examples: 8320 |
| - name: fold_3 |
| num_bytes: 19483684 |
| num_examples: 8320 |
| - name: fold_4 |
| num_bytes: 19202874 |
| num_examples: 8192 |
| download_size: 20410728 |
| dataset_size: 100150472 |
| - config_name: perovskites-train-matbench |
| features: |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: crystal_text_llm |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: slices |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 35465400 |
| num_examples: 15142 |
| - name: fold_1 |
| num_bytes: 35458116 |
| num_examples: 15142 |
| - name: fold_2 |
| num_bytes: 35482807 |
| num_examples: 15142 |
| - name: fold_3 |
| num_bytes: 35477643 |
| num_examples: 15143 |
| - name: fold_4 |
| num_bytes: 35480242 |
| num_examples: 15143 |
| download_size: 36117382 |
| dataset_size: 177364208 |
| - config_name: phonons-test-matbench |
| features: |
| - name: zmatrix |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: local_env |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 859556 |
| num_examples: 253 |
| - name: fold_1 |
| num_bytes: 834059 |
| num_examples: 253 |
| - name: fold_2 |
| num_bytes: 812519 |
| num_examples: 253 |
| - name: fold_3 |
| num_bytes: 841231 |
| num_examples: 253 |
| - name: fold_4 |
| num_bytes: 867514 |
| num_examples: 253 |
| download_size: 1254056 |
| dataset_size: 4214879 |
| - config_name: phonons-train-matbench |
| features: |
| - name: local_env |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: labels |
| dtype: float64 |
| - name: slices |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: mbid |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: composition |
| dtype: string |
| splits: |
| - name: fold_0 |
| num_bytes: 3363419 |
| num_examples: 1012 |
| - name: fold_1 |
| num_bytes: 3388916 |
| num_examples: 1012 |
| - name: fold_2 |
| num_bytes: 3410456 |
| num_examples: 1012 |
| - name: fold_3 |
| num_bytes: 3381744 |
| num_examples: 1012 |
| - name: fold_4 |
| num_bytes: 3355461 |
| num_examples: 1012 |
| download_size: 4586738 |
| dataset_size: 16899996 |
| - config_name: pretrain100k_v2 |
| features: |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: crystal_system |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: robocrys_rep |
| dtype: string |
| - name: material_id |
| dtype: string |
| splits: |
| - name: train |
| num_bytes: 305491545 |
| num_examples: 100000 |
| - name: test |
| num_bytes: 61090974 |
| num_examples: 20325 |
| download_size: 95941666 |
| dataset_size: 366582519 |
| - config_name: pretrain30k_v2 |
| features: |
| - name: local_env |
| dtype: string |
| - name: composition |
| dtype: string |
| - name: cif_p1 |
| dtype: string |
| - name: cif_symmetrized |
| dtype: string |
| - name: atom_sequences_plusplus |
| dtype: string |
| - name: atom_sequences |
| dtype: string |
| - name: crystal_text_llm |
| dtype: string |
| - name: crystal_system |
| dtype: string |
| - name: slices |
| dtype: string |
| - name: zmatrix |
| dtype: string |
| - name: robocrys_rep |
| dtype: string |
| - name: material_id |
| dtype: string |
| splits: |
| - name: train |
| num_bytes: 91470767 |
| num_examples: 30000 |
| - name: test |
| num_bytes: 61090974 |
| num_examples: 20325 |
| download_size: 39905220 |
| dataset_size: 152561741 |
| --- |
| # Dataset Card for MatText |
|
|
| ## Table of Contents |
| - [Dataset Card for MatText](#dataset-card-for-mattext) |
| - [Table of Contents](#table-of-contents) |
| - [Dataset Description](#dataset-description) |
| - [Dataset Summary](#dataset-summary) |
| - [Supported Tasks and Leaderboards](#supported-tasks-and-leaderboards) |
| - [Languages](#languages) |
| - [Dataset Structure](#dataset-structure) |
| - [Data Instances](#data-instances) |
| - [Data Fields](#data-fields) |
| - [Data Splits](#data-splits) |
| - [Dataset Creation](#dataset-creation) |
| - [Curation Rationale](#curation-rationale) |
| - [Source Data](#source-data) |
| - [Initial Data Collection and Normalization](#initial-data-collection-and-normalization) |
| - [Who are the source language producers?](#who-are-the-source-language-producers) |
| - [Annotations](#annotations) |
| - [Annotation process](#annotation-process) |
| - [Who are the annotators?](#who-are-the-annotators) |
| - [Personal and Sensitive Information](#personal-and-sensitive-information) |
| - [Considerations for Using the Data](#considerations-for-using-the-data) |
| - [Social Impact of Dataset](#social-impact-of-dataset) |
| - [Discussion of Biases](#discussion-of-biases) |
| - [Other Known Limitations](#other-known-limitations) |
| - [Additional Information](#additional-information) |
| - [Dataset Curators](#dataset-curators) |
| - [Licensing Information](#licensing-information) |
| - [Citation Information](#citation-information) |
| - [Contributions](#contributions) |
|
|
| ## Dataset Description |
|
|
| - **Homepage:** https://github.com/lamalab-org/MatText |
| - **Repository:** https://github.com/lamalab-org/MatText |
| - **Paper:** https://arxiv.org/abs/2406.17295 |
| - **Leaderboard:** To be published |
| - **Point of Contact:** [Nawaf Alampara](https://github.com/n0w0f) |
|
|
| ### Dataset Summary |
|
|
| The dataset contains crystal structures in various text representations and labels for some subsets. |
|
|
| ### Supported Tasks and Leaderboards |
|
|
| The task for the pertaining dataset is self-supervised language modeling. For the fine-tuning dataset, supervised property prediction. |
|
|
| ### Languages |
|
|
| This is not a natural language dataset. |
|
|
| ## Dataset Structure |
|
|
| ### Data Instances |
|
|
| The instances represent materials. They are crystal structures of 3D-connected solid materials. |
|
|
| ### Data Fields |
|
|
| - `local_env` (string): The Local Env text representation of a material |
| - `slices` (string): The [SLICES representation](https://github.com/xiaohang007/SLICES) of a material |
| - `cif_p1` (string): The CIF representation of a material in P$_1$ symmetry |
| - `composition` (string): The composition of a material in Hill notation |
| - `crystal_text_llm` (string): The text representation of a material proposed in [Gruver et al.](https://arxiv.org/abs/2402.04379) |
| - `atom_sequences_plusplus` (string): A space-separated enumeration of element symbols and the lattice parameters |
| - `labels` (float): For the `gvrh` datasets, the targets are the base 10 logarithm of the DFT Voigt-Reuss-Hill average shear moduli in GPa. For the `kvrh` datasets, the base 10 logarithm of the DFT Voigt-Reuss-Hill average bulk moduli in GPa. For the `perovskite` dataset, the labels are the heat of formation of the entire cell, in eV, as calculated by RPBE GGA-DFT. For the pretaining datasets, there are no labels. |
| - `mbid` (string): a unique identifier of a material |
| - `cif_symmetrized` (string): The CIF representation of a material in higher symmetry |
| - `atom_sequences` (string): A space-separated enumeration of element symbols |
| - `zmatrix` (string): A z-matrix (internal coordinates) representation of the material |
|
|
| ### Data Splits |
|
|
| For the benchmarking we follow the five-fold cross-validation proposed by MatBench. The folds are uploaded as splits to HuggingFace. |
|
|
| ## Dataset Creation |
|
|
| ### Curation Rationale |
|
|
| The dataset was created to enable the training and benchmarking of text-based modeling of materials properties. However, how different representations perform for materials modeling tasks has not been understood. |
|
|
| ### Source Data |
|
|
| #### Initial Data Collection and Normalization |
|
|
| The pertaining dataset is a subset of the materials deposited in the NOMAD archive. We queried only 3D-connected structures (i.e., excluding 2D materials, which often require special treatment) and, for consistency, limited our query to materials for which the bandgap has been computed using the PBE functional and the VASP code. |
|
|
| The benchmarking datasets are derived from MatBench. We limited ourselves to the smaller subsets for regression tasks, for which crystal structures are provided. Some instances are dropped because text representations could not be derived. |
|
|
| #### Who are the source language producers? |
|
|
| n/a |
|
|
| ### Annotations |
|
|
| #### Annotation process |
|
|
| The only annotations are text representations that we derived using our MatText framework. |
|
|
| #### Who are the annotators? |
|
|
| n/a |
|
|
| ### Personal and Sensitive Information |
|
|
| n/a |
|
|
| ## Considerations for Using the Data |
|
|
| ### Social Impact of Dataset |
|
|
| There are many potential consequences of our work, none of which we feel are societal impacts that must be specifically highlighted here. |
|
|
| ### Discussion of Biases |
|
|
| There might be biases in certain parts of the materials space being oversampled. |
|
|
| ### Other Known Limitations |
|
|
| To our knowledge, there are no duplicates. While we took care to avoid errors, there might be errors, for example, due to problems with the crystal structures in the raw data. |
|
|
| ## Additional Information |
|
|
| ### Dataset Curators |
|
|
| The dataset was curated by Nawaf Alampara, Santiago Miret, and Kevin Maik Jablonka. |
|
|
| ### Licensing Information |
|
|
| The dataset is provided with an MIT license. |
|
|
| ### Citation Information |
|
|
| If you found the dataset useful, please cite: |
|
|
| ``` |
| @misc{alampara2024mattextlanguagemodelsneed, |
| title={MatText: Do Language Models Need More than Text & Scale for Materials Modeling?}, |
| author={Nawaf Alampara and Santiago Miret and Kevin Maik Jablonka}, |
| year={2024}, |
| eprint={2406.17295}, |
| archivePrefix={arXiv}, |
| primaryClass={cond-mat.mtrl-sci} |
| url={https://arxiv.org/abs/2406.17295}, |
| } |
| ``` |
|
|
|
|
| ### Contributions |
|
|
| Thanks to [n0w0f](https://github.com/n0w0f) for adding this dataset. |
|
|
