tamaswells / XDATCAR_toolkitLinks
XDATCAR_toolkit- A tool for convert XDATCAR to PDB
☆62Updated 6 years ago
Alternatives and similar repositories for XDATCAR_toolkit
Users that are interested in XDATCAR_toolkit are comparing it to the libraries listed below
Sorting:
- ☆67Updated 6 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- ASE interface for fully constant potential with VASP☆36Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- ☆29Updated 3 years 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…☆56Updated 6 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆28Updated 4 years ago
- ☆53Updated last year
- VASPKIT_manual markdown source!☆80Updated 6 years ago
- ☆44Updated 7 years ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- ☆40Updated last year
- Site-Occupation Disorder☆45Updated 6 months ago
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- A python interface of NEP☆63Updated 10 months ago
- Examples demonstrating how to reproduce the results in the paper.☆60Updated 11 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆44Updated 2 weeks ago
- ☆36Updated 6 years ago
- A grain boundary generation code☆76Updated 2 years ago
- 新生入学培训资料☆18Updated 3 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆25Updated last year
- Visualize vibrational modes from VASP calculations☆43Updated 9 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆93Updated this week
- ☆57Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- Some scripting tools used for lammps input or output☆60Updated 5 months ago
- ☆124Updated 6 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated last week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated last year