Angel-Jia / VASP-script
☆117Updated 6 years ago
Alternatives and similar repositories for VASP-script:
Users that are interested in VASP-script are comparing it to the libraries listed below
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- Useful scripts for VASP☆187Updated 3 years ago
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆58Updated 5 years ago
- Solvation model for the plane wave DFT code VASP.☆148Updated 8 months ago
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 5 months ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 10 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- 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☆118Updated 3 years ago
- ☆47Updated last year
- band plot using python matplotlib☆160Updated 5 months 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…☆54Updated 5 years ago
- A collection of scripts to interpret/organize VASP output files☆23Updated 8 years ago
- Concentric Approximation - Non-adiabatic Coupling☆24Updated last month
- ☆56Updated 4 months ago
- Some scripting tools used for lammps input or output☆58Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆171Updated 8 years ago
- cp2k postprocessing tools☆66Updated 2 months ago
- 新生入学培训资料☆19Updated 2 years ago
- New ASE compliant Python interface to VASP☆128Updated 2 years ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 9 months ago
- ☆25Updated 2 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆58Updated 3 years ago
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆114Updated 2 years ago
- A python interface of NEP☆50Updated 4 months ago
- ☆50Updated 2 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆37Updated this week
- Occupation matrix control modification VASP☆45Updated 5 years ago