henniggroup / VASPsol
Solvation model for the plane wave DFT code VASP.
☆147Updated 7 months ago
Alternatives and similar repositories for VASPsol:
Users that are interested in VASPsol are comparing it to the libraries listed below
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- Fix lattice component(s) during relaxation in VASP☆113Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆160Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 3 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆170Updated 8 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆223Updated 5 months ago
- ☆117Updated 6 years ago
- Useful scripts for VASP☆185Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆101Updated 9 months ago
- Anharmonic Lattice Dynamics☆127Updated this week
- Electronic transport properties from first-principles calculations☆138Updated this week
- Heavyweight plotting tools for ab initio calculations☆214Updated 3 weeks ago
- band plot using python matplotlib☆158Updated 4 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆163Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆88Updated 3 weeks ago
- ☆43Updated 11 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆153Updated 11 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- A grain boundary generation code☆62Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆105Updated last week
- ☆25Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Derivative structure enumeration library☆66Updated 3 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆55Updated 5 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- 新生入学培训资料☆17Updated 2 years ago
- A Python package for manipulating atomistic data of software in computational science☆205Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆105Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- cp2k postprocessing tools☆65Updated 2 weeks ago