A deep learning package for many-body potential energy representation and molecular dynamics

Graphics Processing Units Molecular Dynamics

AI-enhanced computational chemistry

GPU Monte Carlo Simulation Code with a taste of RASPA

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, UPET, GRACE)

Genarris is a random molecular crystal structure generator.

Useful scripts in Computaional Material Science.

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 D4DD00265B

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

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

Physics bachelor's thesis project focused on testing the physical adequacy and physical foundations of MLIPs in the context of molecular simulations.

A lightweight agent-callable workflow prototype for AI4Materials simulation analysis.

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

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"

Evaluate the ensemble model deviation in the same fashion as DeepMD, integrate with ai2kit workflow for MACE