jrschmidt2 / periodic-NBO

Related projects ⓘ

Alternatives and complementary repositories for periodic-NBO

• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 5 months ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆37Updated 2 years ago
• rehnd / VASP-plot-modes
  Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
  ☆30Updated 7 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• WatsonGroupTCD / Occupation-matrix-control-in-VASP
  Occupation matrix control modification VASP
  ☆42Updated 5 years ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆37Updated 6 months ago
• conodipaola / kg4vasp
  Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
  ☆22Updated 4 years ago
• ulissigroup / vasp-interactive
  ☆62Updated last year
• kavanase / vaspup2.0
  VASP Convergence Testing (for Energy & Dielectric Constants)
  ☆48Updated 7 months ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆17Updated 5 years ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆27Updated last month
• InWonYeu / interphon
  Interfacial Phonon code
  ☆25Updated 2 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆55Updated last year
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆47Updated 3 weeks ago
• SMTG-Bham / ThermoParser
  A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…
  ☆46Updated 3 months ago
• gcmt-group / sod
  Site-Occupation Disorder
  ☆37Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• VASPsol / VASPsol
  ☆32Updated 7 months ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆30Updated last year
• bjmorgan / vasppy
  A Python suite for manipulating VASP input and output
  ☆44Updated 5 months ago
• lxf-gzu / vasp_small_script
  ☆18Updated 5 years ago
• michelegalasso / automag
  Automatic search for the most stable magnetic state of a given structure
  ☆20Updated last year
• mbkumar / pycdt
  ☆46Updated 2 years ago
• gabkrenzer / PhononFlow
  A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
  ☆30Updated 2 years ago
• yh-phys / vasp_tools
  Some useful vasp scripts and tools
  ☆22Updated 4 years ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆44Updated last week
• mogroupumd / aimd
  ☆39Updated 6 years ago
• JaGeo / IR
  Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
  ☆26Updated 3 years ago
• lucydot / effmass
  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
  ☆72Updated last year