machine-learning-potential

There are 1 repository under machine-learning-potential topic.

brucefan1983 / GPUMD
Graphics Processing Units Molecular Dynamics
molecular-dynamics-simulation heat-transport cuda molecular-dynamics gpumd phonon gpu machine-learning physics-simulation simulation neural-network neuroevolution natural-evolution-strategies high-performance-computing machine-learning-potential
Language:Cuda 418
mlatom
dralgroup / mlatom
AI-enhanced computational chemistry
artificial-intelligence computational-chemistry machine-learning machine-learning-potential quantum-chemistry quantum-chemistry-programs quantum-mechanics deep-learning kernel-method kernel-ridge-regression neural-network
Language:Python 33
hsulab / accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
molecular-dynamics machine-learning-potential
Language:Python 10
wiederm / endstate_correction
Endstate corrections from MM to QML potential
fep free-energy-calculations machine-learning-potential non-equilibrium-sampling
Language:Python 10
chazeon / dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
workflow snakemake-workflow machine-learning-potential ab-initio deep-learning
Language:Python 4
AyeshaUlde / CH5650-Term-Project
Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022
machine-learning machine-learning-potential materials-science molecular-informatics
Language:Jupyter Notebook 0
fernandezfran / MLPotentials
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
machine-learning machine-learning-potential lithium-ion-batteries
Language:TeX 0