tang070205 / tools
Some scripts for gpumd and nep
☆19Updated this week
Related projects ⓘ
Alternatives and complementary repositories for tools
- Material structure processing software based on ASE (Atomic Simulation Environment)☆42Updated this week
- Some examples of GPUMD☆22Updated 5 months ago
- A Python interface for GPUMD☆29Updated last year
- Some scripts for gpumd and nep☆19Updated last month
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- A python interface of NEP☆49Updated 3 weeks ago
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆26Updated 7 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆62Updated 6 months ago
- Concentric Approximation - Non-adiabatic Coupling☆20Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated 3 weeks ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆112Updated this week
- Fix lattice component(s) during relaxation in VASP☆105Updated 2 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆25Updated 11 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆50Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- ☆22Updated 2 years ago
- ☆46Updated 2 years ago
- Export Eigenvectors from Phonopy format to VESTA☆33Updated last month
- Defect structure-searching employing chemically-guided bond distortions☆82Updated last week
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆22Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 2 weeks ago
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 2 months ago
- Ferroelectric/Ferroelastic domain wall builder☆16Updated 3 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆134Updated last week
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆14Updated last month
- 新生入学培训资料☆17Updated 2 years ago