tilaskabengele / BiCrystalLinks
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
☆13Updated last year
Alternatives and similar repositories for BiCrystal
Users that are interested in BiCrystal are comparing it to the libraries listed below
Sorting:
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 5 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆16Updated 5 months ago
- Electro-Chemical Optimizer☆12Updated 3 months ago
- Quick tools for materials chemistry☆17Updated last year
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆13Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Updated 5 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- 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
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- ☆18Updated 6 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Visualizations☆13Updated 3 years ago
- ☆19Updated 6 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆28Updated 10 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- Corrections for formation energy and eigenvalues for charged defect simulations☆13Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆8Updated 4 months ago
- ☆23Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 7 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆12Updated 6 years ago
- Calculate 3rd order elastic constant.☆13Updated 3 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year