henniggroup / VASPsolLinks
Solvation model for the plane wave DFT code VASP.
☆167Updated 2 months ago
Alternatives and similar repositories for VASPsol
Users that are interested in VASPsol are comparing it to the libraries listed below
Sorting:
- New ASE compliant Python interface to VASP☆135Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆134Updated 2 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆180Updated 9 years ago
- Fix lattice component(s) during relaxation in VASP☆128Updated last week
- ☆127Updated 6 years ago
- band plot using python matplotlib☆177Updated last year
- Heavyweight plotting tools for ab initio calculations☆235Updated 7 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated this week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆175Updated last month
- A grain boundary generation code☆79Updated 2 years ago
- Electronic transport properties from first-principles calculations☆157Updated last week
- Useful scripts for VASP☆194Updated 3 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆258Updated 7 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- Anharmonic Lattice Dynamics☆164Updated last week
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- ☆111Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 3 weeks ago
- A Python library for electronic structure pre/post-processing☆195Updated 2 weeks ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆105Updated 3 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆72Updated 7 months ago
- cp2k postprocessing tools☆73Updated 6 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆110Updated last week
- A Python package for manipulating atomistic data of software in computational science☆237Updated this week
- CPU version of NEP☆82Updated this week
- A python interface of NEP☆65Updated last month