tamaswells / XDATCAR_toolkit
XDATCAR_toolkit- A tool for convert XDATCAR to PDB
☆57Updated 5 years ago
Alternatives and similar repositories for XDATCAR_toolkit:
Users that are interested in XDATCAR_toolkit are comparing it to the libraries listed below
- ☆47Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- ☆25Updated 2 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Visualize vibrational modes from VASP calculations☆39Updated 2 months ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 8 months ago
- Occupation matrix control modification VASP☆45Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 11 months ago
- ☆37Updated last year
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago
- ☆24Updated this week
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- 新生入学培训资料☆18Updated 2 years ago
- ☆41Updated 6 years ago
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated last month
- 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…☆53Updated 5 years ago
- ☆36Updated 5 months ago
- ☆49Updated 2 years ago
- ☆36Updated 5 years ago
- some toolkits for VASP☆28Updated 3 years ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- A VASP calculation monitor. Written in Rust☆26Updated 3 months ago
- ☆18Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 11 months ago