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.
Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
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"
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