MLatom

Open-source package for atomistic simulations with machine learning and quantum chemical methods, home of the AIQM1/AIQM2 AI-enhanced quantum methods reaching beyond-DFT accuracy at semi-empirical cost, kernel ridge regression (KREG) potentials, native ANI neural-network implementations, Δ-learning workflows, and MDtrajNet trajectory models; usable as a Python library, via input files, or from the command line (Dral group / Xiamen University, 168+ stars, Apache 2.0, actively maintained)