AIMNet - Atoms In Molecules Neural Network Potential

This repository contains reference AIMNet implementation along with some examples and menchmarks

Requirements

• pytorch-1.1
• numpy
• pyyaml
• ase
• nglview (for demos)

Citation

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev Science Advances 2019: Vol. 5, no. 8, eaav6490 DOI: 10.1126/sciadv.aav6490