MineralsCloud / cijLinks
Semiemperical quasiharmonic thermal elasticity
☆20Updated last year
Alternatives and similar repositories for cij
Users that are interested in cij are comparing it to the libraries listed below
Sorting:
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- Embedding module for VASP and tools for its use.☆10Updated 7 months ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆15Updated this week
- A phonon irreducible representations calculator☆22Updated last year
- A general parser for VASP☆14Updated last week
- D3Q + thermal2☆27Updated 2 weeks ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Updated 6 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 6 months ago
- 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
- Julia codes to play with Phonons☆24Updated 6 years ago
- Tutorial files for alamode☆13Updated last year
- Draft for my book about implementing density functional theory☆19Updated 6 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- DFT-D3 interface☆12Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Updated 2 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- A Fortran90 program for unfolding phonon dispersions☆10Updated 5 years ago
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Updated 4 years ago
- Calculate thermodynamic properties of matter using phonon gas model (PGM)☆16Updated 2 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆14Updated 3 years ago
- Visualizations☆14Updated 3 years ago
- Calculating electron-phonon couplings with DFTB.☆10Updated 2 weeks ago
- Tutorial for Wannier2022☆16Updated 4 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- ☆12Updated last year