1 code implementation • 17 Feb 2021 • Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible.
Chemical Physics
2 code implementations • 8 Oct 2019 • Yunqi Shao, Matti Hellström, Pavlin D. Mitev, Lisanne Knijff, Chao Zhang
Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials.
Computational Physics Disordered Systems and Neural Networks Chemical Physics
