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AIMNet - Atoms In Molecules Neural Network Potential

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

Requirements

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