dgehringer / sqsgeneratorLinks
A tool for finding optimized SQS structures tool written in C++
☆61Updated last month
Alternatives and similar repositories for sqsgenerator
Users that are interested in sqsgenerator are comparing it to the libraries listed below
Sorting:
- Band structure unfolding made easy!☆59Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- ☆73Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Materials Interface: methods in computational materials science☆26Updated 8 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 2 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 2 weeks ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 8 months ago
- Visualize vibrational modes from VASP calculations☆45Updated last year
- Defect analysis modules for pymatgen☆61Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- A module for ASE for elastic constants calculation.☆47Updated last month
- ☆45Updated 7 years ago
- A plugin to AiiDA for running simulations with VASP☆60Updated last week
- Site-Occupation Disorder☆49Updated 9 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆69Updated 3 months ago