Python package for calculating thermodynamic potentials from first-principles calculations
☆14Dec 22, 2023Updated 2 years ago
Alternatives and similar repositories for ThermoPot
Users that are interested in ThermoPot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆20Aug 2, 2023Updated 2 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆11Jul 25, 2025Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated 9 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 6 months ago
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Updated this week
- 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 last year
- ☆13Nov 16, 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 2026Updated last week
- 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.
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- A simple way to calculate Gibbs free energy from Vasp calculations☆62Mar 6, 2025Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated 2 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials☆56Updated this week
- Python Package for Band Unfolding of Plane-wave Based First-Principles Calculations☆29Updated this week
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 7 months ago
- 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.
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 2 months ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Tutorial for Wannier2022☆18Apr 6, 2026Updated 3 months ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization☆47Aug 24, 2024Updated last year
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆30Feb 16, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- A Python library to calculate elastic properties of materials.☆62Jul 23, 2025Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆29Jan 4, 2026Updated 6 months ago
- The official AiiDA plugin for Phonopy☆24Updated this week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago