Fine-Tuned-in-a-Day: Custom Atomistic Force Fields as a Service

A cloud service that turns a user's small set of ab initio calculations into a validated, production-ready molecular-dynamics potential by fine-tuning the MACE-MP-0 foundation model, replacing months of bespoke potential development. New studies confirm the core premise: a few tens of fine-tuning structures reached sub-kJ/mol accuracy for molecular-crystal properties, though covering an entire material class (MOF phonons) required about 127 diverse structures. The service therefore sizes the fine-tuning dataset to the target — system-level or class-level — and adds phonon-stability screening to its automated validation.