Macromolecular chemistry

ACE and GRACE frameworks enable to unlock a new level of predictive power in macromolecular chemistry. Unlike traditional force fields restricted by fixed bond topologies, our machine learning potentials capture the full reactive nature of chemical systems, enabling the precise simulation of explicit polymerization events and complex bond-breaking mechanisms. By combining the accuracy of quantum mechanics with the efficiency required for large-scale systems, ACE/GRACE allows you to reliably explore vast conformational landscapes and predict the folding, aggregation, and synthesis of next-generation polymers.