--- dataset_info: - config_name: compatible_pbe features: - name: elements sequence: string - name: nsites dtype: int32 - name: chemical_formula_anonymous dtype: string - name: chemical_formula_reduced dtype: string - name: chemical_formula_descriptive dtype: string - name: nelements dtype: int8 - name: dimension_types sequence: int8 - name: nperiodic_dimensions dtype: int8 - name: lattice_vectors sequence: sequence: float64 - name: immutable_id dtype: string - name: cartesian_site_positions sequence: sequence: float64 - name: species dtype: string - name: species_at_sites sequence: string - name: last_modified dtype: string - name: elements_ratios sequence: float64 - name: stress_tensor sequence: sequence: float64 - name: energy dtype: float64 - name: magnetic_moments sequence: float64 - name: forces sequence: sequence: float64 - name: total_magnetization dtype: float64 - name: dos_ef dtype: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 8043542444 num_examples: 5335299 download_size: 3047459151 dataset_size: 8043542444 - config_name: compatible_pbesol features: - name: elements sequence: string - name: nsites dtype: int32 - name: chemical_formula_anonymous dtype: string - name: chemical_formula_reduced dtype: string - name: chemical_formula_descriptive dtype: string - name: nelements dtype: int8 - name: dimension_types sequence: int8 - name: nperiodic_dimensions dtype: int8 - name: lattice_vectors sequence: sequence: float64 - name: immutable_id dtype: string - name: cartesian_site_positions sequence: sequence: float64 - name: species dtype: string - name: species_at_sites sequence: string - name: last_modified dtype: string - name: elements_ratios sequence: float64 - name: stress_tensor sequence: sequence: float64 - name: energy dtype: float64 - name: magnetic_moments sequence: float64 - name: forces sequence: sequence: float64 - name: total_magnetization dtype: float64 - name: dos_ef dtype: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 646300349 num_examples: 447824 download_size: 231942286 dataset_size: 646300349 - config_name: compatible_scan features: - name: elements sequence: string - name: nsites dtype: int32 - name: chemical_formula_anonymous dtype: string - name: chemical_formula_reduced dtype: string - name: chemical_formula_descriptive dtype: string - name: nelements dtype: int8 - name: dimension_types sequence: int8 - name: nperiodic_dimensions dtype: int8 - name: lattice_vectors sequence: sequence: float64 - name: immutable_id dtype: string - name: cartesian_site_positions sequence: sequence: float64 - name: species dtype: string - name: species_at_sites sequence: string - name: last_modified dtype: string - name: elements_ratios sequence: float64 - name: stress_tensor sequence: sequence: float64 - name: energy dtype: float64 - name: magnetic_moments sequence: float64 - name: forces sequence: sequence: float64 - name: total_magnetization dtype: float64 - name: dos_ef dtype: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 597846818 num_examples: 422840 download_size: 208628422 dataset_size: 597846818 - config_name: non_compatible features: - name: elements sequence: string - name: nsites dtype: int32 - name: chemical_formula_anonymous dtype: string - name: chemical_formula_reduced dtype: string - name: chemical_formula_descriptive dtype: string - name: nelements dtype: int8 - name: dimension_types sequence: int8 - name: nperiodic_dimensions dtype: int8 - name: lattice_vectors sequence: sequence: float64 - name: immutable_id dtype: string - name: cartesian_site_positions sequence: sequence: float64 - name: species dtype: string - name: species_at_sites sequence: string - name: last_modified dtype: string - name: elements_ratios sequence: float64 - name: stress_tensor sequence: sequence: float64 - name: energy dtype: float64 - name: magnetic_moments sequence: float64 - name: forces sequence: sequence: float64 - name: total_magnetization dtype: float64 - name: dos_ef dtype: float64 - name: functional dtype: string - name: cross_compatibility dtype: bool - name: entalpic_fingerprint dtype: string splits: - name: train num_bytes: 818845899 num_examples: 519627 download_size: 270108882 dataset_size: 818845899 configs: - config_name: compatible_pbe data_files: - split: train path: compatible_pbe/train-* - config_name: compatible_pbesol data_files: - split: train path: compatible_pbesol/train-* - config_name: compatible_scan data_files: - split: train path: compatible_scan/train-* - config_name: non_compatible data_files: - split: train path: non_compatible/train-* license: cc-by-4.0 tags: - chemistry size_categories: - 1M

Materials Explorer

Phase Diagram
Let's you browse entries in our database, view the crystal structure and its associated properties. Lets you generate binary and ternary phase diagram using various correction scheme.

Disclaimer: the MP2020 correction scheme has not yet been uniformed across datasets, when using this correction scheme please be cautious about interpreting data. We will fix this in upcoming release!
## Stay tuned for future updates We plan to release very soon: - Band gap information on all materials, including direct and indirect band gaps. - Unification of energy corrections (currently a beta version of this is available for the purpose of the phase diagram application, but please see the disclaimer above). - Bader charges for all Materials Project materials where possible and the addition of charge data from Alexandria and OQMD - R2SCAN data from Materials Project In the longer run we plan to release additional datasets including trajectories and surface, adsorbates, and molecules. And more! Stay tuned. ## **Support** If you run into any issues regarding feel free to post your questions or comments on any of the following platforms: - [**HF Discussions**](https://huggingface.co/datasets/LeMaterial/LeMat-Bulk/discussions) - [**Github Issues**](https://github.com/LeMaterial/lematerial/issues) ## License This database is licensed by [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/). Disclaimer: it is made up of Alexandria, Materials Project and OQMD materials, which are all licensed by [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/). ## Citation Information We are currently in the process of creating a pre-print to describe our methods, the materials fingerprint method and the dataset. For now however the following can be cited: ``` @misc {lematerial_2024, author = { {Martin Siron}, {Inel Djafar}, {Lucile Ritchie}, {Etienne Du-Fayet}, {Amandine Rosselo}, {Ali Ramlaoui}, {Leandro von Werra}, {Thomas Wolf}, {Alexandre Duval} }, title = { LeMat-Bulk Dataset }, year = 2024, url = { https://huggingface.co/datasets/LeMaterial/LeMat-Bulk }, doi = { 10.57967/hf/3762 }, publisher = { Hugging Face } } ``` If you use materials data which include (”mp-”) in the `immutable_id`, please cite the [Materials Project](https://pubs.aip.org/aip/apm/article/1/1/011002/119685/Commentary-The-Materials-Project-A-materials). If you use materials data which include (”agm-”) in the `immutable_id`, please cite [Alexandria PBE](https://www.science.org/doi/10.1126/sciadv.abi7948) or [Alexandria PBESol, SCAN](https://www.nature.com/articles/s41597-022-01177-w). If you use materials data which include (”oqmd-”) in the `immutable_id`, please cite [OQMD](https://link.springer.com/article/10.1007/s11837-013-0755-4). Finally, if you make use of the Phase Diagram for visualization purposes, or the crystal viewer in the Materials Explorer, please acknowledge [Crystal Toolkit](https://github.com/materialsproject/crystaltoolkit).