machine-learning-potential

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

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
Language:Cuda 502
mlatom
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
Language:Python 73
snurr-group / gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
adsorption classical-simulation machine-learning-potential metal-organic-frameworks monte-carlo porous-materials cpp cuda gpu sycl
Language:C++ 45
hsulab / accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
machine-learning-potential molecular-dynamics
Language:Python 13
wiederm / endstate_correction
Endstate corrections from MM to QML potential
fep free-energy-calculations machine-learning-potential non-equilibrium-sampling
Language:Python 11
JinukMoon / CatBench
CatBench - Benchmark Framework for Graph Neural Networks in Adsorption Energy Predictions
benchmark-framework catalyst machine-learning-potential graph-neural-networks
Language:Python 8
chazeon / dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
ab-initio deep-learning machine-learning-potential snakemake-workflow workflow
Language:Python 5
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 1
nikitafedik / ml_tps_si
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
article chemistry computational-chemistry machine-learning-potential
Language:Python 1
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