Useful scripts in Computaional Material Science.
☆20Mar 12, 2026Updated last week
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 4 months ago
- extract third order force constants from TDEP output☆10Jun 22, 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
- Generate isosurface from density data☆14Mar 7, 2026Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Electron Density Plotter☆39Feb 6, 2025Updated 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)☆13Aug 23, 2021Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- A VASP calculation monitor. Written in Rust☆30Nov 13, 2025Updated 4 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 4 years ago
- VASP Integrated Supporting Environment☆26Nov 10, 2025Updated 4 months ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years 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 10 months ago
- Different utilities used by our group☆29Feb 6, 2026Updated last month
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- 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
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- ☆21Dec 19, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Oct 30, 2022Updated 3 years ago
- Introductory lectures in atomistic machine learning☆23Jul 9, 2025Updated 8 months ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Band structure unfolding made easy!☆61Mar 1, 2026Updated 2 weeks 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 4 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- TDEP Tutorials☆35Jun 1, 2025Updated 9 months 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
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 2 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Oct 23, 2015Updated 10 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Apr 1, 2025Updated 11 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆25Dec 17, 2025Updated 3 months ago