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--- |
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license: mit |
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tags: |
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- chemistry |
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pretty_name: Materials Project |
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size_categories: |
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- 100K<n<1M |
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--- |
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# Dataset |
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Materials project (2019 dump) |
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This dataset contains 133420 materials with formation energy per atom. |
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Processed from [mp.2019.04.01.json](https://figshare.com/articles/dataset/Graphs_of_Materials_Project_20190401/8097992) |
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# Download |
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Download link: [materials-project.tar.gz](https://huggingface.co/datasets/materials-toolkits/materials-project/raw/main/materials-project.tar.gz) |
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MD5 checksum `c132f3781f32cd17f3a92aa6501b9531` |
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# Content |
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Bundled in `materials-project.tar.gz`. |
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## Index (`index.json`) |
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list of dict: |
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* `index` (int) => index of the structure in data file. |
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* `id` (str) => id of Materials Project. |
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* `formula` (str) => formula. |
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* `natoms` (int) => number of atoms. |
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* `energy_pa` (float) => formation energy per atom. |
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## Data (`data.hdf5`) |
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fields: |
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* `structures` => a group containing structure information. |
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* `structures/cell` (float32) => lattice of the material. |
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* `structures/natoms` (int32) => number of atoms. |
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* `structures/energy_pa` (float32) => formation energy per atom. |
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* `structures/atoms_ptr` (int64) => position of the first atom of the structures in the `atoms` group. |
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* `atoms` => a group containing information about atoms. |
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* `atoms/positions` (float32) => the positions of the atoms. |
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* `atoms/atomic_number` (uint8) => the atomic number of the atoms. |
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