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.

GUI for running simulations (single-point energy, geometry optimization, elastic properties, phonons, genetic algorithm for point defects) with machine learning MACE interatomic potential

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

A minimal package for providing pretrained machine learning force fields (e.g. multi-fidelity M3GNet) for material simulations.

Physics bachelor's thesis project based on the study and applicability of Machine Learning Potentials in the context of biophysics.

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

Genarris is a random molecular crystal structure generator.

This is the GitHub repo to support the manuscript "Machine Learning Approaches for Developing Potential Surfaces: Applications to OH−(H2O)n (n = 1 − 3) Complexes"

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