Gaurav Vishwakarma
Postdoctoral Research Associate, Single Crystal Diffraction
Contact
VISHWAKARMAG@ORNL.GOVBio
Developing machine learning (ML) workflows for analysis of single crystal neutron diffraction data from minerals, materials and molecular systems. Training ML force-fields on ab-initio (DFT) molecular dynamics simulations, for applications in fully classical MD simulations. ML force-fields capture the underlying physics from first principles, where electrons are treated quantum mechanically, while still reaching long simulation times relatively cheaply.