MLatom 3.25: ultra-efficient fine-tuning of its universal machine learning potentials (AIQM, OMNI-P, ANI, ...) on your own data.
On ethanol: 35 geometries, 1.37 → 0.67 kcal/mol against its target, 10-30 s per run.
pip install --upgrade mlatom
#compchem #mlchem #opensource
