README.md

---
configs:
- 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-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-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-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: 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: 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: 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-*
dataset_info:
- 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-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
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    num_examples: 84890
  - name: fold_2
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    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
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  - 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-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
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  - name: cif_symmetrized
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  - name: local_env
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  - name: composition
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  splits:
  - name: fold_0
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    num_examples: 26551
  - name: fold_1
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  - name: fold_2
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    num_examples: 26550
  - name: fold_3
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    num_examples: 26550
  - name: fold_4
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    num_examples: 26550
  download_size: 265632314
  dataset_size: 782104111
- 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
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  - name: cif_symmetrized
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  - name: local_env
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  - name: composition
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  splits:
  - name: fold_0
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    num_examples: 106201
  - name: fold_1
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  - name: fold_2
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    num_examples: 106202
  - name: fold_3
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    num_examples: 106202
  - name: fold_4
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  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
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  - name: zmatrix
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  - name: mbid
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  - name: local_env
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  - name: atom_sequences_plusplus
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  splits:
  - name: fold_0
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    num_examples: 1528
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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    num_examples: 1508
  - name: fold_4
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    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
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  - name: composition
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  - name: local_env
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  - name: atom_sequences_plusplus
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  splits:
  - name: fold_0
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    num_examples: 2198
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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    num_examples: 2197
  - name: fold_4
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    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
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  - name: composition
    dtype: string
  - name: crystal_text_llm
    dtype: string
  - name: slices
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  - name: mbid
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  - name: atom_sequences
    dtype: string
  - name: zmatrix
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  splits:
  - name: fold_0
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    num_examples: 4480
  - name: fold_1
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    num_examples: 4736
  - name: fold_2
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  - name: fold_3
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  - name: fold_4
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  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
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  - name: atom_sequences
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  - name: mbid
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  - name: slices
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  - name: atom_sequences_plusplus
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  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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  - name: fold_4
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  download_size: 48943032
  dataset_size: 179406962
- config_name: jdft2d-test-matbench
  features:
  - name: atom_sequences_plusplus
    dtype: string
  - name: cif_p1
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  - name: crystal_text_llm
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  - name: mbid
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  - name: slices
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  - name: local_env
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  - name: zmatrix
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  - name: composition
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  splits:
  - name: fold_0
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    num_examples: 128
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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  - name: fold_4
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  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
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  - name: mbid
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  - name: slices
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  - name: local_env
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  - name: zmatrix
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  - name: composition
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  - name: cif_symmetrized
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  - name: atom_sequences
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  splits:
  - name: fold_0
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    num_examples: 508
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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  - name: fold_4
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  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
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    num_examples: 1528
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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    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
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  - name: mbid
    dtype: string
  - name: cif_symmetrized
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  - name: cif_p1
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  splits:
  - name: fold_0
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    num_examples: 2198
  - name: fold_1
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  - name: fold_2
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  - name: fold_3
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  - name: fold_4
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---
# 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.