Bit-Part-Young / scriptsLinks
Useful scripts in Computaional Material Science.
☆18Updated 3 weeks ago
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below
Sorting:
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated last year
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆20Updated this week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 8 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- ☆22Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Updated 4 years ago
- Electro-Chemical Optimizer☆12Updated 9 months ago
- ☆14Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Updated 2 months ago
- Projected Electronic Bands in Quantum Espresso☆15Updated 2 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Tools required to calculate the SLME of materials☆13Updated last year
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 11 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated 5 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated last year
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Updated last month
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated 5 months ago