junlinw/ai4sci-atomistic-materials

Crystal Potential Learning One repository for the training data, starting model, trained checkpoints, physical evaluation inputs/reference labels and measured results for AI4Sci task PR #49. The task learns one energy/force/stress potential and evaluates crystal stability, phonons and elasticity. It complements CrystalGen's structure-generation task. Contents Directory Contents Role training/ 500,000 MPTrj+sAlex training frames; 5,000 labeled-dev frames… See the full description on the dataset page: https://huggingface.co/datasets/junlinw/ai4sci-atomistic-materials.

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