Chengcheng-Xiao / Periodic_NBOLinks
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
☆21Updated 4 years ago
Alternatives and similar repositories for Periodic_NBO
Users that are interested in Periodic_NBO are comparing it to the libraries listed below
Sorting:
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- TDEP Tutorials☆34Updated 6 months ago
- ☆21Updated 11 months ago
- ☆22Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 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 4 months ago
- Interfacial Phonon code☆28Updated 3 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- DFT post processing tools☆26Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆13Updated 2 years ago
- Automatic search for the most stable magnetic state of a given structure☆24Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- ☆27Updated 11 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆33Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Updated 5 years ago
- Visualizations☆14Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 11 months ago