de Pablo Group

This repository containts the files for reproduce the simulations of the paper "Efficient Sampling of Free Energy Landscapes with Functions in Sobolev Spaces"

This repository contains files related to the data generation, training, and evaluation for MLIP models without mechanical constraints

Code repository for the paper Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study

Simulate polarized optical microscopy(POM) image from director field.

Coarse-grained molecular model of DNA (LAMMPS plugin)

Logic operations with active topological defects