tang070205 / toolsLinks
Some scripts for gpumd and nep
☆54Updated this week
Alternatives and similar repositories for tools
Users that are interested in tools are comparing it to the libraries listed below
Sorting:
- Material structure processing software based on ASE (Atomic Simulation Environment)☆62Updated last week
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆93Updated last week
- A Python interface for GPUMD☆32Updated 2 years ago
- A Toolkit for GPUMD&NEP☆65Updated last week
- Some examples of GPUMD☆23Updated last year
- CPU version of NEP☆80Updated 3 weeks ago
- Some scripts for gpumd and nep☆21Updated last year
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆44Updated 3 weeks ago
- A python interface of NEP☆63Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Updated this week
- Anharmonic Lattice Dynamics☆162Updated 2 weeks ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆28Updated 4 years ago
- Tutorials related to GPUMD☆58Updated last month
- Tutorials on atomic simulations related to my research☆31Updated 3 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Updated 3 years ago
- ☆17Updated 6 months ago
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated 2 weeks ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- ☆29Updated 3 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated last year
- Export Eigenvectors from Phonopy format to VESTA☆49Updated 10 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 10 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 6 months ago
- Concentric Approximation - Non-adiabatic Coupling☆25Updated 8 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆31Updated 3 weeks ago
- Useful scripts for VASP☆194Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆124Updated 6 years ago