MineralsCloud / cij
Semiemperical quasiharmonic thermal elasticity
☆15Updated 9 months ago
Alternatives and similar repositories for cij:
Users that are interested in cij are comparing it to the libraries listed below
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆12Updated this week
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago
- A phonon irreducible representations calculator☆17Updated 9 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆11Updated this week
- SPMS table of pseudopotentials☆19Updated last year
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆27Updated 11 months ago
- JAX-based framework for Lattice Hamiltonian simulation☆11Updated this week
- Julia codes to play with Phonons☆23Updated 6 years ago
- Codes for preparing/postprocessing CP2K input/output files☆9Updated 3 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆13Updated 3 years ago
- A python project for quasi-harmonic properties calculations☆9Updated 6 years ago
- Tutorial files for alamode☆12Updated 5 months ago
- Tutorial for Wannier2022☆14Updated last month
- Visualizations☆13Updated 3 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated 7 months ago
- ☆13Updated this week
- A general parser for VASP☆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…☆15Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- A poor man's density functional theory program☆13Updated 2 months ago
- Draft for my book about implementing density functional theory☆18Updated 6 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆12Updated 2 years ago
- ☆11Updated 4 years ago
- Unfolding of first-principle electronic band structure☆13Updated last year
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆13Updated 2 years ago
- ☆29Updated 6 months ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆9Updated 2 years ago
- Calculate thermodynamic properties of matter using phonon gas model (PGM)☆12Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆15Updated 5 years ago
- Pythonic electronic structure theory.☆13Updated this week