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MLatom

A Package for Atomistic Simulations with Machine Learning

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Home › View all posts by Baoxin Xue

Author: Baoxin Xue

MLatom gets GUI

By Baoxin Xue Posted on September 30, 2021 Posted in Featured Publication, News No Comments
MLatom gets GUI

Tutorial and download link

MLatom 1.2: ML absorption spectra

By Baoxin Xue Posted on November 20, 2020 Posted in Featured Publication, News No Comments Tagged with release
MLatom 1.2: ML absorption spectra

Bao-Xin Xue, Mario Barbatti, Pavlo O. Dral, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310. Read more ›

News & Posts

  • Roundup of MLatom’s Year 2022. What to Expect in 2023?
  • New manual for MLatom@XACS
  • A comparative study of different machine learning methods for dissipative quantum dynamics
  • The Newton-X platform for surface hopping and nuclear ensembles
  • Book “Quantum Chemistry in the Age of Machine Learning”

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