aiqm / aimnet

Atoms In Molecules Neural Network Potential

MIT License

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chemistry deep-learning molecular-dynamics molecular-modeling molecular-simulation neural-network quantum-chemistry quantum-mechanics

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AIMNet - Atoms In Molecules Neural Network Potential

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

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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