ttadano / DistortPerovskiteView external linksLinks
Script to generate distorted perovskite structures
☆13Feb 10, 2024Updated 2 years ago
Alternatives and similar repositories for DistortPerovskite
Users that are interested in DistortPerovskite are comparing it to the libraries listed below
Sorting:
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 10 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- ☆13Jan 4, 2024Updated 2 years ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 3 weeks ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Nov 6, 2025Updated 3 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- Materials Science Scripts☆13Aug 28, 2025Updated 5 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Apr 19, 2024Updated last year
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 7 years ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 3 months ago
- ☆10Sep 26, 2025Updated 4 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Package for investigation of mulitlayer 2D heterostructures' lattices (Work in progress!)☆22Jan 17, 2021Updated 5 years ago
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated 11 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Sep 8, 2024Updated last year
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- 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
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13May 8, 2023Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 6 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- Interfacial Phonon code☆28Jul 31, 2022Updated 3 years ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Jan 17, 2026Updated 3 weeks ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52May 9, 2025Updated 9 months ago
- Band structure unfolding made easy!☆60Feb 8, 2026Updated last week
- Script to determine the maximum achievable open circuit voltage of your solar cell from the real optical response of the device by evalua…☆17May 11, 2020Updated 5 years ago
- Identification of the Dominant Recombination Process for Perovskite Solar Cells Based on Machine Learning☆16Oct 27, 2020Updated 5 years ago
- 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
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆15Oct 20, 2025Updated 3 months ago
- Magnetic critical temperature Calculator☆17Apr 2, 2024Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Jan 29, 2026Updated 2 weeks ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago