Force field optimization using differentiable simulation

This repository contains the code and data for the paper "Force field optimization by end-to-end differentiable atomistic simulation" arXiv:2409.13844.

Usage

All the notebooks examples can be found in the notebooks folder.

Citation

@misc{2409.13844,
Author = {Abhijeet S. Gangan and Samuel S. Schoenholz and Ekin Dogus Cubuk and Mathieu Bauchy and N. M. Anoop Krishnan},
Title = {Force field optimization by end-to-end differentiable atomistic simulation},
Year = {2024},
Eprint = {arXiv:2409.13844},
}