Topic: "machine-learning-potential"
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
Language: Cuda - Size: 305 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 549 - Forks: 135
dralgroup/mlatom
AI-enhanced computational chemistry
Language: Python - Size: 194 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 70 - Forks: 11
snurr-group/gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
Language: C++ - Size: 70 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 55 - Forks: 13
wiederm/endstate_correction
Endstate corrections from MM to QML potential
Language: Python - Size: 167 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 10 - Forks: 1
JinukMoon/CatBench
CatBench - Benchmark Framework for Machine Learning Potentials in Adsorption Energy Predictions
Language: Python - Size: 32 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 8 - Forks: 0
hsulab/accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
Language: Python - Size: 160 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 0
chazeon/dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
Language: Python - Size: 13 MB - Last synced at: about 1 month ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 0
Sergi-Ortiz/NNPs_TFG
Physics bachelor's thesis project based on the study and applicability of Machine Learning Potentials in the context of biophysics.
Language: Jupyter Notebook - Size: 362 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 2 - Forks: 0
nikitafedik/ml_tps_si
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
Language: Jupyter Notebook - Size: 65.5 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
McCoyGroup/ionic_water_mobml-nn_potential
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"
Language: Jupyter Notebook - Size: 3.54 MB - Last synced at: about 1 hour ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
fernandezfran/MLPotentials
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).
Language: TeX - Size: 17.3 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
