kumagai-group / oxygen_vacancies_dbView external linksLinks
☆13Nov 16, 2022Updated 3 years ago
Alternatives and similar repositories for oxygen_vacancies_db
Users that are interested in oxygen_vacancies_db are comparing it to the libraries listed below
Sorting:
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- VASP Integrated Supporting Environment☆26Nov 10, 2025Updated 3 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Nov 26, 2025Updated 2 months ago
- Automation of VASP DFT workflows with ASE - application scripts☆14May 24, 2023Updated 2 years ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- ☆16Aug 26, 2025Updated 5 months ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆114Feb 10, 2026Updated last week
- Tools for Phono(3)py power users.☆35Oct 23, 2023Updated 2 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- ☆27Dec 16, 2024Updated last year
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- ☆11Nov 20, 2025Updated 2 months ago
- ☆31Jul 8, 2025Updated 7 months ago
- Automatic search for the most stable magnetic state of a given structure☆25Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Aug 26, 2025Updated 5 months ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- WEST code☆31Aug 1, 2025Updated 6 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 5 months 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
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 6 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Nov 6, 2025Updated 3 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52May 9, 2025Updated 9 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Nov 11, 2025Updated 3 months ago
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆12Dec 3, 2025Updated 2 months 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 6 months ago
- Compressive sensing lattice dynamics☆32Feb 20, 2025Updated 11 months ago
- A software to calculate thermal conductivity quickly and accurately☆35Feb 20, 2020Updated 5 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 7 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆27Oct 2, 2025Updated 4 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 3 years ago
- MCMC-based algorithm for sampling surface reconstructions☆39Oct 3, 2025Updated 4 months ago