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MLatom

A Package for Atomistic Simulations with Machine Learning

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Home › Archive for News

Category: News

MLatom joins Xiamen Atomistic Computing Suite

By Pavlo Dral Posted on May 10, 2022 Posted in News No Comments

We are very happy to announce that MLatom joins Xiamen Atomistic Computing Suite (XACS) which allows us to provide much better service to the theoretical and computational chemistry community. We marked the inception of XACS by holding a local workshop …

MLatom joins Xiamen Atomistic Computing Suite Read more »

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

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 ›

MLatom 2: Introducing a Platform for Atomistic Machine Learning

By Pavlo Dral Posted on June 16, 2021 Posted in Featured Publication, News No Comments Tagged with release
MLatom 2: Introducing a Platform for Atomistic Machine Learning

Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti, MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27. DOI: 10.1007/s41061-021-00339-5. Read more ›

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 ›

MLatom 1.1

By Pavlo Dral Posted on March 30, 2020 Posted in News 2 Comments Tagged with release
MLatom 1.1

MLatom 1.1 is released. Read more ›

Paper on MLatom

By Pavlo Dral Posted on June 25, 2019 Posted in Featured Publication, News No Comments
Paper on MLatom

P. O. Dral, MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. J. Comput. Chem. 2019, 40, 2339–2347. DOI: 10.1002/jcc.26004. Read more ›

MLatom 1.0

By Pavlo Dral Posted on April 19, 2019 Posted in News No Comments Tagged with release
MLatom 1.0

MLatom 1.0 release is now available. Read more ›

Machine Learning Accelerates Excited-State Dynamics

By Pavlo Dral Posted on September 14, 2018 Posted in Featured Publication, News No Comments
Machine Learning Accelerates Excited-State Dynamics

P. O. Dral, M. Barbatti, W. Thiel, Nonadiabatic Excited-State Dynamics with Machine Learning. J. Phys. Chem. Lett. 2018, 9, 5660–5663. Read more ›

Self-Correcting Machine Learning and Structure-Based Sampling

By Pavlo Dral Posted on May 20, 2018 Posted in Featured Publication, News No Comments
Self-Correcting Machine Learning and Structure-Based Sampling

P. O. Dral, A. Owens, S. N. Yurchenko, W. Thiel, Structure-Based Sampling and Self-Correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels. J. Chem. Phys. 2017, 146, 244108. Read more ›

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News & Posts

  • MLatom joins Xiamen Atomistic Computing Suite
  • Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
  • Speeding up quantum dissipative dynamics of open systems with kernel methods
  • AIQM1: Artificial Intelligence–Quantum Mechanical Method 1
  • MLatom gets GUI

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