WMD-group / GQCA_alloysLinks
Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)
☆15Updated 5 years ago
Alternatives and similar repositories for GQCA_alloys
Users that are interested in GQCA_alloys are comparing it to the libraries listed below
Sorting:
- A collection of crystal structures from first-principles simulations☆34Updated 5 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- Examples of using the Atomic Simulation Environment☆35Updated 9 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Python package to analyse the structural dynamics of perovskites☆43Updated 7 months ago
- DFT optimised crystal structures of inorganic and hybrid halide perovskites☆100Updated 5 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 3 months ago
- Python package to aid materials design and informatics☆113Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆63Updated 10 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 2 months ago
- ☆11Updated last year
- A Python library to calculate elastic properties of materials.☆59Updated 3 years ago
- Python Materials Discovery Framework☆74Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆12Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆81Updated this week
- Computational experiments using SMACT for materials design☆11Updated 5 years ago
- Defect analysis modules for pymatgen☆49Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Statistical Mechanics on Lattices☆82Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆71Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆112Updated last year
- ☆67Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year