Graphics Processing Units Molecular Dynamics
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Updated
Jul 11, 2024 - Cuda
Graphics Processing Units Molecular Dynamics
AI-enhanced computational chemistry
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.
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022
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