MLatom 3.3.0

A major release adding excited-state dynamics:

• Surface-hopping dynamics within the NAC-free Landau–Zener–Belyaev–Lebedev (LZBL) approximation (tutorial).
• Excited-state calculations with AIQM1, ab initio methods via COLUMBUS (CASSCF) and Turbomole (ADC(2)), semi-empirical methods via MNDO, and ML/hybrid QM/ML methods.
• Wigner sampling (with optional excitation-energy-window filtering) for initial conditions — adapted from Newton-X.

Paper: MLatom software ecosystem for surface hopping dynamics, J. Chem. Theory Comput. 2024, 20, 5043–5057.

Note: this release also changed how ANI validation loss is computed (overall MSE across batches), which can slightly change training results.

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Install: pip install mlatom==3.3.0 · full release notes · documentation