Graphics Processing Units Molecular Dynamics

AI-enhanced computational chemistry

GPU Monte Carlo Simulation Code with a taste of RASPA

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

Endstate corrections from MM to QML potential

A lightweight Snakemake-based workflow that implements the DP-GEN scheme.

Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526

Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022

Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).