brucefan1983 / GPUMD
Graphics Processing Units Molecular Dynamics
☆538Updated this week
Alternatives and similar repositories for GPUMD:
Users that are interested in GPUMD are comparing it to the libraries listed below
- Sample codes for my book on molecular dynamics simulation☆222Updated 2 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆335Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆191Updated this week
- LAMMPS tutorials for Beginners☆379Updated 2 years ago
- A Python package for manipulating atomistic data of software in computational science☆209Updated last week
- LAMMPS inputs and data files☆255Updated 6 months ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆358Updated 6 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆282Updated 3 weeks ago
- n2p2 - A Neural Network Potential Package☆235Updated last month
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆229Updated 6 months ago
- Phonon code☆386Updated this week
- i-PI: a universal force engine☆254Updated last week
- CPU version of NEP☆61Updated 2 weeks ago
- LAMMPS tutorials for both beginners and advanced users☆110Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆165Updated last week
- Solvation model for the plane wave DFT code VASP.☆148Updated 9 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆295Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆425Updated 4 months ago
- Some scripts for gpumd and nep☆28Updated 3 weeks ago
- Deep neural networks for density functional theory Hamiltonian.☆277Updated 6 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆171Updated 8 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆50Updated 3 weeks ago
- Atomsk: A Tool For Manipulating And Converting Atomic Data Files -☆216Updated 3 weeks ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆169Updated 2 weeks ago
- Useful scripts for VASP☆187Updated 3 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆407Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆316Updated 2 weeks ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆37Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆178Updated 2 weeks ago
- New ASE compliant Python interface to VASP☆128Updated 2 years ago