Overview

MLatom is a software platform that enables AI-enhanced computational chemistry in a user-friendly manner as it was written by computational chemists for computational chemists. MLatom allows to perform a wide range of simulation tasks with a variety of machine learning and quantum mechanical models and their combinations, through simple and intuitive input files, command line options, and Python API. The platform can be used both as a ready-to-use tool for common computational chemistry simulations and as a Python library for developing custom workflows. More information about MLatom and its developers is on MLatom.com.

A brief overview of the capabilities of MLatom 3 is given in the release broadcast video:

To get quickly started, please check a simple example illustrating the use of MLatom.