Projects in Awesome Lists tagged with machine-learning-potential
A curated list of projects in awesome lists tagged with machine-learning-potential .
https://github.com/brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
cuda gpu gpumd heat-transport high-performance-computing machine-learning machine-learning-potential molecular-dynamics molecular-dynamics-simulation natural-evolution-strategies neural-network neuroevolution phonon physics-simulation simulation
Last synced: 04 May 2025
https://github.com/dralgroup/mlatom
AI-enhanced computational chemistry
artificial-intelligence computational-chemistry deep-learning kernel-method kernel-ridge-regression machine-learning machine-learning-potential neural-network quantum-chemistry quantum-chemistry-programs quantum-mechanics
Last synced: 23 Aug 2025
https://github.com/wiederm/endstate_correction
Endstate corrections from MM to QML potential
fep free-energy-calculations machine-learning-potential non-equilibrium-sampling
Last synced: 25 Oct 2025
https://github.com/chazeon/dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
ab-initio deep-learning machine-learning-potential snakemake-workflow workflow
Last synced: 10 Oct 2025
https://github.com/fernandezfran/mlpotentials
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
lithium-ion-batteries machine-learning machine-learning-potential
Last synced: 16 Jan 2026
