--- configs: - 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: 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: 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: 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: 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: 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: 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: composition dtype: string - name: cif_p1 dtype: string - name: crystal_text_llm dtype: string - name: cif_symmetrized dtype: string - name: zmatrix dtype: string - name: mbid dtype: string - name: atom_sequences_plusplus dtype: string - name: atom_sequences dtype: string - name: local_env 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: 9001812 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 --- # 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:** To be published - **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 [More Information Needed] ### Contributions Thanks to [n0w0f](https://github.com/n0w0f) for adding this dataset.