MLFF-distill data

Hessian Labels and Specialized Subdatasets for Distilling ML Force Fields

Introduced 2025-01-15

Contains the datasets and distillation labels which were used in our paper Amin, I., Raja, S., Krishnapriyan, A.S. (2024). Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians. Accepted to ICLR 2025. arXiv:2501.09009.