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--- |
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configs: |
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- config_name: default |
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data_files: |
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- split: train |
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path: "train.parquet" |
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- split: val |
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path: "val.parquet" |
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- split: test |
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path: "test.parquet" |
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license: cc-by-4.0 |
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tags: |
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- generative modeling |
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- materials discovery |
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- DFT |
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pretty_name: Alex-MP-20-polymorph-split |
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--- |
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### Dataset Name |
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Alex-MP-20-polymorph-split |
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### Citation |
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Please cite [Martirossyan et al. (https://arxiv.org/abs/2509.12178)](https://arxiv.org/abs/2509.12178) if your work utilizes this dataset. |
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### Description |
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A new split for performing crystal structure prediction on the [Alex-MP-20 dataset (https://github.com/microsoft/mattergen/tree/main/data-release/alex-mp)](https://github.com/microsoft/mattergen/tree/main/data-release/alex-mp) which contains structures from MP-20 (Jain 2013, doi: 10.1063/1.4812323) and Alexandria (Schmidt 2022, doi: 10.24435/materialscloud:m7-50). |
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This dataset ensures that structures of the same composition remain together in the same split. |
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<br> |
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<b>Contents: </b> |
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train: 405,073 structures |
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test: 135,116 structures |
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val: 135,015 structures |
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### License |
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CC-BY-4.0 |
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