MLatom 1.0

MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.

MLatom is developed by me for practical and efficient application of machine learning in computational chemistry. It is optimized for parallel computing. The program has been used in my research, where I have applied machine learning to improving and accelerating quantum chemical methods.

Please consult the website of MLatom for available features and manual. You can request MLatom 1.0 by directly contacting me as described here.

Changes relative to the previous release (developmental version 0.92) are listed on this page.