jbuckeridge / cplapLinks
CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.
☆18Updated 6 years ago
Alternatives and similar repositories for cplap
Users that are interested in cplap are comparing it to the libraries listed below
Sorting:
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Updated 5 years ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Updated 5 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆18Updated 2 years ago
- WanTiBEXOS code repository☆14Updated last week
- Tools required to calculate the SLME of materials☆13Updated last year
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated this week
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆16Updated 6 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 5 years ago
- Tutorial files for alamode☆13Updated last year
- Electro-Chemical Optimizer☆12Updated 6 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 4 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last month
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 9 months ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- ☆23Updated 10 months ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Updated 3 years ago
- Suite of Python scripts for Perturbo testing and postprocessing☆14Updated 3 weeks ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 5 months ago