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:
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 weeks ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆14Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- Electro-Chemical Optimizer☆12Updated 5 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- ☆20Updated 8 months ago
- ☆18Updated 6 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Visualizations☆14Updated 3 years ago
- ☆22Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 8 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated last month
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 3 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated last year
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 7 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 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）☆13Updated 4 years ago