3 Repositories
Python interatomic-potentials Libraries
TorchMD-Net provides state-of-the-art graph neural networks and equivariant transformer neural networks potentials for learning molecular potentials
TorchMD-net TorchMD-Net provides state-of-the-art graph neural networks and equivariant transformer neural networks potentials for learning molecular
104 Jan 3, 2023
UF3: a python library for generating ultra-fast interatomic potentials
Ultra-Fast Force Fields (UF3) S. R. Xie, M. Rupp, and R. G. Hennig, "Ultra-fast interpretable machine-learning potentials", preprint arXiv:2110.00624
24 Nov 13, 2022
Dual Adaptive Sampling for Machine Learning Interatomic potential.
DAS Dual Adaptive Sampling for Machine Learning Interatomic potential. How to cite If you use this code in your research, please cite this using: Hong
6 Jul 6, 2022