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MLatom

A Package for Atomistic Simulations with Machine Learning

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Home › Posts tagged publication

Tag: publication

Benchmarking machine learning potentials

By Fuchun Ge Posted on September 24, 2021 Posted in Featured Publication, News No Comments Tagged with publication, release
Benchmarking machine learning potentials

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti. Choosing the right molecular machine learning potential. Chem. Sci., 2021, 12, 14396–14413. DOI: 10.1039/D1SC03564A. Blog post › | Tutorial ›

News & Posts

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  • AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
  • MLatom gets GUI

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