GitHub topics: machine-learning-potential
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
Language: Cuda - Size: 305 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 591 - Forks: 141
dralgroup/mlatom
AI-enhanced computational chemistry
Language: Python - Size: 196 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 93 - Forks: 13
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: 11 days ago - Pushed at: 11 days ago - Stars: 1 - Forks: 0
Fraunhofer-SCAI/VMDatomistic
A minimal package for providing pretrained machine learning force fields (e.g. multi-fidelity M3GNet) for material simulations.
Language: Python - Size: 2.02 MB - Last synced at: 23 days ago - Pushed at: 23 days ago - Stars: 0 - 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: 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0
snurr-group/gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
Language: C++ - Size: 70 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 55 - Forks: 13
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: 2 days ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
chazeon/dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
Language: Python - Size: 13 MB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 0
wiederm/endstate_correction
Endstate corrections from MM to QML potential
Language: Python - Size: 167 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 10 - Forks: 1
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: about 4 years ago - Stars: 6 - 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: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
