gabkrenzer / vaspMDView external linksLinks
A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD) and Machine Learning Force Field Moelcular Dynamics (MLFF-MD) calculations using VASP, and post-processing tools. Scripts and files are designed to be easily modified to suit your own objectives.
☆27May 25, 2023Updated 2 years ago
Alternatives and similar repositories for vaspMD
Users that are interested in vaspMD are comparing it to the libraries listed below
Sorting:
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Jan 17, 2026Updated 3 weeks ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- ☆45Jul 6, 2018Updated 7 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Aug 19, 2022Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated last month
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Feb 28, 2024Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 2 months ago
- Band structure unfolding made easy!☆60Dec 12, 2025Updated 2 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Nov 11, 2025Updated 3 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Sep 13, 2024Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated 11 months ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- A VASP calculation monitor. Written in Rust☆30Nov 13, 2025Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated this week
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.☆10Sep 24, 2023Updated 2 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 3 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Feb 2, 2026Updated last week
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 9 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Useful scripts in Computaional Material Science.☆19Jan 26, 2026Updated 2 weeks ago
- A Python suite for manipulating VASP input and output☆49Nov 6, 2025Updated 3 months ago
- Tools for Phono(3)py power users.☆35Oct 23, 2023Updated 2 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated last month
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Jun 23, 2020Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated this week
- Builds 2D heterostructures via coincidence lattice theory.☆14Nov 21, 2023Updated 2 years ago
- A general parser for VASP☆15Jan 26, 2026Updated 2 weeks ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 2 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Jan 29, 2026Updated 2 weeks ago