dralgroup/mlatom
AI-enhanced computational chemistry
MLatom helps computational chemists and material scientists perform atomistic simulations by combining machine learning with quantum chemical methods. It takes molecular structures and simulation parameters as input, producing molecular dynamics trajectories, spectroscopic data (IR, UV/vis, Raman), and optimized geometries. This tool is for researchers who need to efficiently model molecular behavior and properties at the atomic level.
137 stars.
Use this if you need to simulate molecular dynamics, optimize molecular geometries, or predict spectroscopic properties using a blend of traditional quantum chemistry and advanced machine learning techniques.
Not ideal if you are looking for a simple drag-and-drop interface for basic molecular visualization without needing advanced computational simulations.
Stars
137
Forks
17
Language
Python
License
—
Category
Last pushed
Mar 09, 2026
Commits (30d)
0
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