Preprint
Sep 2026
Benchmarking Universal Machine Learning Force Fields for Crystal Structure Prediction of High-Energy Molecular Systems
This work tested the hypothesis that classical force-field pre-relaxation can provide a more suitable starting geometry for subsequent UMLIP relaxation on a large database of high energy molecular crystals, and revealed distinct trade-offs among the evaluated models.
Musiha Mahfuza Mukta, Osman Goni Ridwan, R. Perriot et al.
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