Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)
☆15Oct 6, 2019Updated 6 years ago
Alternatives and similar repositories for GQCA_alloys
Users that are interested in GQCA_alloys are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Band alignment plotting tool☆26Mar 28, 2025Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 5 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- Dealing with slabs for first principles calculations of surfaces☆67Sep 17, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- materials science related animations☆13Jan 9, 2025Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- Library for Crystal Symmetry in Rust☆70Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆31Jan 12, 2026Updated 3 months ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆10Feb 23, 2018Updated 8 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 3 years ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆23Apr 19, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- A tool for finding optimized SQS structures tool written in C++☆66Apr 7, 2026Updated last week
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Statistical Mechanics on Lattices☆94Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆119Updated this week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆244Apr 3, 2026Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆51Jan 14, 2026Updated 3 months ago
- A RL framework for Crystal Structure Generation using GRPO☆43Feb 8, 2026Updated 2 months ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆142Feb 7, 2026Updated 2 months ago
- Fermi surface generation, analysis and visualisation.☆101Apr 2, 2026Updated 2 weeks ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Mar 26, 2026Updated 3 weeks ago
- Transition Dipole Moments from VASP WAVECAR☆25Oct 2, 2022Updated 3 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated last month
- Practical guide on how to use VASP☆27Jul 14, 2020Updated 5 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- ab-Initio Configuration Sampling tool kit (abICS)☆19Dec 13, 2025Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Analysis of quantum chemical interactions in molecules and solids.☆118Apr 10, 2026Updated last week
- Electronic transport properties from first-principles calculations☆158Mar 16, 2026Updated last month
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells☆16May 24, 2019Updated 6 years ago
- Thermodynamic Phase Diagram Generator☆58Mar 5, 2022Updated 4 years ago
- Band structure unfolding made easy!☆62Mar 1, 2026Updated last month
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year