Datasetpublic

OneScience-Group/water

water Dataset Description The water dataset is an extxyz dataset for potential energy surface training and evaluation examples involving water systems. It contains atomic coordinates, unit-cell information, energies, and forces for water molecular systems in different configurations and is a standard benchmark dataset for developing and validating machine-learned interatomic potential methods such as MACE. The original complete file dataset_1593.xyz contains 1,593… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/water.

sourceHugging Faceapache-2.0updated 2mo agoView on Hugging Face

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