brucefan1983 / GPUMDLinks
Graphics Processing Units Molecular Dynamics
☆640Updated this week
Alternatives and similar repositories for GPUMD
Users that are interested in GPUMD are comparing it to the libraries listed below
Sorting:
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆361Updated last week
- A Python package for manipulating atomistic data of software in computational science☆220Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆214Updated last week
- Sample codes for my book on molecular dynamics simulation☆255Updated 2 weeks ago
- LAMMPS tutorials for Beginners☆408Updated 2 years ago
- LAMMPS inputs and data files☆274Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆370Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated last month
- Solvation model for the plane wave DFT code VASP.☆162Updated last week
- n2p2 - A Neural Network Potential Package☆239Updated 6 months ago
- CPU version of NEP☆74Updated 5 months ago
- Deep neural networks for density functional theory Hamiltonian.☆295Updated last year
- Some scripts for gpumd and nep☆48Updated last month
- Phonon code☆430Updated this week
- Manipulating VASP files with Python.☆288Updated 3 years ago
- Useful scripts for VASP☆193Updated 3 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆176Updated 9 years ago
- ☆225Updated 5 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆181Updated 2 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆248Updated 5 months ago
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆231Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆177Updated this week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆83Updated last week
- i-PI: a universal force engine☆271Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last month
- Material structure processing software based on ASE (Atomic Simulation Environment)☆61Updated last month
- p4vasp, the VASP Visualization Tool☆147Updated 3 years ago
- atomate2 is a library of computational materials science workflows☆244Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆216Updated 3 weeks ago
- A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.☆333Updated 6 months ago