A simple way to calculate Gibbs free energy from Vasp calculations
☆63Mar 6, 2025Updated last year
Alternatives and similar repositories for VaspGibbs
Users that are interested in VaspGibbs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last week
- 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
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆45Sep 28, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- some toolkits for VASP☆35Apr 30, 2021Updated 5 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆22Aug 2, 2023Updated 3 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 8 months ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- Band structure unfolding made easy!☆68Jul 6, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- ☆13Jan 4, 2024Updated 2 years ago
- ☆42Feb 21, 2024Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 2 months ago
- ☆30Sep 9, 2026Updated 2 weeks ago
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago
- A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆15Dec 18, 2023Updated 2 years ago
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated 11 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆36Jun 26, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆25Jun 18, 2026Updated 3 months ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆129Feb 22, 2022Updated 4 years ago
- Modeling and Crystallographic Utilities☆53May 23, 2023Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 6 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 6 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 9 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Updated this week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Thermodynamics of solids in the quasiharmonic approximation.☆39Apr 1, 2026Updated 5 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆37Nov 10, 2024Updated last year
- ☆33May 20, 2025Updated last year