Useful scripts in Computaional Material Science.
☆19Jan 26, 2026Updated last month
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below
Sorting:
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- 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)☆13Aug 23, 2021Updated 4 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆12Jul 14, 2021Updated 4 years ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 3 months ago
- VASP Integrated Supporting Environment☆26Nov 10, 2025Updated 3 months ago
- A VASP calculation monitor. Written in Rust☆30Nov 13, 2025Updated 3 months ago
- Monte Carlo Modeling of Secondary Electron Emission using fully DFT input☆19Mar 2, 2023Updated 2 years ago
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 4 years ago
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 7 months ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Nov 21, 2023Updated 2 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- Electron Density Plotter☆39Feb 6, 2025Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆18May 13, 2025Updated 9 months ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Mar 7, 2021Updated 4 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- A phonon irreducible representations calculator☆22Apr 11, 2024Updated last year
- Molecular simulation toolkit☆20Sep 17, 2025Updated 5 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 10 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year