Development of Evolutionary AI-based Force Fields for Molecular Dynamics Simulations

Project 2023.12474.PEX

This project aims to develop a computational tool to obtain force fields with unprecedented accuracy for molecular dynamics simulations, particularly focusing on molecular organic materials and their solutions. The project starts from the hypothesis that MD force fields for solid materials can be accurately derived from DFT data, provided the limitations associated with these quantum chemical methods can be overcome by performing calibrations using experimental benchmarks of crystal unit cell parameters and enthalpies of sublimation data.