jbuckeridge / cplap
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.
☆15Updated 6 years ago
Alternatives and similar repositories for cplap:
Users that are interested in cplap are comparing it to the libraries listed below
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆11Updated 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☆20Updated 4 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- A framework to treat strongly correlated materials using beyond-DFT methods☆24Updated 4 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆13Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Tutorial files for alamode☆12Updated 7 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- TDEP Tutorials☆26Updated 3 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆12Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 months ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆23Updated 4 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- D3Q + thermal2☆25Updated last month
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆16Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- A computational framework to automate point defect calculations☆36Updated 6 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- A python package of utils for DFT, Tight binding, etc.☆16Updated 9 months ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆24Updated last year
- Modeling and Crystallographic Utilities☆50Updated last year
- Python scripts to calculate thermoelectric properties by using NEGF method in OpenMX code (http://www.openmx-square.org/).☆8Updated 6 years ago
- ☆18Updated 3 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated last month
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆12Updated 6 years ago
- A python project for quasi-harmonic properties calculations☆9Updated 7 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Updated 3 years ago