bitsoal / VASP_HTC_frameworkLinks
High-throughput calculation framework for VASP
☆25Updated last month
Alternatives and similar repositories for VASP_HTC_framework
Users that are interested in VASP_HTC_framework are comparing it to the libraries listed below
Sorting:
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆29Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆114Updated last year
- ☆57Updated 3 years ago
- ☆43Updated 7 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- A python interface of NEP☆61Updated 9 months ago
- ☆62Updated 5 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated 2 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 6 years ago
- Defect structure-searching employing chemically-guided bond distortions☆106Updated 3 weeks ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- ASE interface for fully constant potential with VASP☆36Updated 11 months ago
- CPU version of NEP☆72Updated 4 months ago
- ☆50Updated 11 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆72Updated this week
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- A Toolkit for GPUMD&NEP☆43Updated 2 weeks ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆74Updated last year
- 新生入学培训资料☆19Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆16Updated 3 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆64Updated 4 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 3 weeks ago
- Tools for Phono(3)py power users.☆34Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated 2 years ago
- VASPKIT_manual markdown source!☆80Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year