MFTabriz / slabcc
SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/slabcc
☆12Updated last year
Related projects: ⓘ
- A python project for quasi-harmonic properties calculations☆9Updated 6 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆14Updated 7 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆13Updated 3 weeks ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- ☆14Updated 3 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆14Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- A general parser for VASP☆13Updated this week
- Calculate 3rd order elastic constant.☆12Updated 2 years ago
- Projected Electronic Bands in Quantum Espresso☆13Updated 8 months ago
- TDEP Tutorials☆18Updated 10 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆17Updated 4 years ago
- Quick tools for materials chemistry☆13Updated 3 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆18Updated 5 months ago
- This is a GPU optimized version of ShengBTE.☆11Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆8Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- Visualizations☆11Updated 2 years ago
- ☆12Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated this week
- Codes for preparing/postprocessing CP2K input/output files☆9Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 7 months ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 10 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆13Updated 3 weeks ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- ☆20Updated last year
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆13Updated 5 years ago