FFLUX molecular simulations driven by atomic Gaussian process regression models. - Yulian T. Manchev; Paul L. A. Popelier (J. Comput. Chem., 2024)

Ichor: A Python library for computational chemistry data management and machine learning force field development. - Yulian T. Manchev; Matthew J. Burn; Paul L. A. Popelier (J. Comput. Chem., 2024)