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
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"
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.
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