MLatom
A Package for Atomistic Simulations with Machine Learning
Developed by Dral's group for practical and efficient application of machine learning in computational chemistry. MLatom is optimized for parallel computing.
Featured Publications
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
Pavlo O. Dral, Quantum Chemistry Assisted by Machine Learning. In Advances in Quantum Chemistry: Chemical Physics and Quantum Chemistry, Volume 81, 1st ed.; Kenneth Ruud, Erkki J. Brändas, Eds. Academic Press: 2020; Vol. 81.
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.
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.