A Package for Atomistic Simulations with Machine Learning
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 ›
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 ›
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 ›
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, …