henniggroup / VASPsolLinks
Solvation model for the plane wave DFT code VASP.
☆163Updated 3 weeks ago
Alternatives and similar repositories for VASPsol
Users that are interested in VASPsol are comparing it to the libraries listed below
Sorting:
- Phonon anharmonicity analysis from molecular dynamics☆133Updated 3 weeks ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆177Updated 9 years ago
- New ASE compliant Python interface to VASP☆134Updated 3 years ago
- Heavyweight plotting tools for ab initio calculations☆231Updated 5 months ago
- Useful scripts for VASP☆194Updated 3 years ago
- ☆124Updated 6 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆173Updated 2 months ago
- Electronic transport properties from first-principles calculations☆156Updated 2 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- A grain boundary generation code☆77Updated 2 years ago
- band plot using python matplotlib☆175Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 2 weeks ago
- ☆67Updated 6 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 3 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆218Updated last week
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆251Updated 6 months ago
- ☆57Updated 3 years ago
- Anharmonic Lattice Dynamics☆162Updated 2 weeks ago
- CPU version of NEP☆80Updated 3 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- A Python library for electronic structure pre/post-processing☆190Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- Python Cp2k interface☆99Updated 3 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 5 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆93Updated last week
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆125Updated 3 years ago
- ☆111Updated 3 years ago