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A Package for Atomistic Simulations with Machine Learning

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Home › Posts tagged manual

Tag: manual

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

By Pavlo Dral Posted on March 13, 2023 Posted in Featured Publication, News No Comments Tagged with manual, publication
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Max Pinheiro Jr*†, Shuang Zhang†, Pavlo O. Dral, Mario Barbatti*. WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets. Sci. Data 2023, 10, 95. DOI: 10.1038/s41597-023-01998-3. Blog post ›

Explaining and Predicting Two-Photon Absorption with Machine Learning

By Pavlo Dral Posted on February 14, 2023 Posted in Featured Publication No Comments Tagged with manual, publication
Explaining and Predicting Two-Photon Absorption with Machine Learning

Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou*, Pavlo O. Dral*, Cheng Wang*. Interpretable Machine Learning of Two-Photon Absorption. Adv. Sci. 2023, 2204902. DOI: 10.1002/advs.202204902. Blog post ›

Evaluating AIQM1 on Reaction Barrier Heights

By Yaohuang Huang Posted on February 10, 2023 Posted in Featured Publication No Comments Tagged with manual, publication
Evaluating AIQM1 on Reaction Barrier Heights

Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo Dral*. Benchmark of General-Purpose Machine Learning-Based Quantum Mechanical Method AIQM1 on Reaction Barrier Heights. J. Chem. Phys. 2023, in press. DOI: 10.1063/5.0137101. Blog post ›

New manual for MLatom@XACS

By Pavlo Dral Posted on November 25, 2022 Posted in News No Comments Tagged with manual

We are happy to announce that our brand-new manual for MLatom@XACS is now online at http://mlatom.com/manual/. Our new manual is re-designed to make it much easier to find what you need. We also greatly updated it with additional information, useful tips, …

New manual for MLatom@XACS Read more »

News & Posts

  • (p)KREG Models for Accurate Molecular Potential Energy Surfaces
  • WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets
  • Explaining and Predicting Two-Photon Absorption with Machine Learning
  • Evaluating AIQM1 on Reaction Barrier Heights
  • Roundup of MLatom’s Year 2022. What to Expect in 2023?

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