Utility scripts and programs for VASP calculations
☆21Feb 16, 2026Updated last month
Alternatives and similar repositories for utils4VASP
Users that are interested in utils4VASP are comparing it to the libraries listed below
Sorting:
- 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
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Updated this week
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 2 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Jul 30, 2025Updated 7 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Mar 10, 2026Updated last week
- Generate random alloys and compute various properties☆67Jan 29, 2026Updated last month
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- Python package for uncertainty quantification in CALPHAD☆12Dec 2, 2024Updated last year
- Additive Manufacturing - Common Data Model☆18Mar 8, 2026Updated last week
- The latest documentation for the Materials Project.☆13Feb 26, 2026Updated 3 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆14Jun 11, 2025Updated 9 months ago
- Accelerated design for high entropy alloys based on machine learning and multi-objective optimization☆12Dec 27, 2023Updated 2 years ago
- lindemann is a python package to calculate the Lindemann index of a lammps trajectory☆24Jun 11, 2024Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- FDMNES☆10Jan 28, 2021Updated 5 years ago
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆54Sep 18, 2025Updated 6 months ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- Open-source python package for multicomponent multiphase equilibrium CALPHAD calculations☆27Jan 7, 2026Updated 2 months ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆23Sep 9, 2022Updated 3 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 3 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆24Mar 7, 2025Updated last year
- ☆30Jan 4, 2026Updated 2 months ago
- Band structure of bulk 2H-phase MoS2☆32Feb 15, 2022Updated 4 years ago