schnetpack

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

Does persistent homology help an E(3)-equivariant model predict molecular dipole moments and polarizability tensors? A controlled study with matched negative controls, whose answer in this configuration is no.

SchNetPack - Deep Neural Networks for Atomistic Systems

SchNetPack Model on Material Project Database

A SchNetPack compatible MACE representation.