vasp-files

There are 0 repository under vasp-files topic.

• QijingZheng / VaspBandUnfolding

  A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

  all-electronpythonunfoldingvasp-filesvasp-processing
  Language:Python 185

• RexGalilae / vasp-tools

  A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

  vaspcomputational-chemistrycomputational-sciencecomputational-physicscomputational-materialspythonpython3python-3python-scriptpython-libraryvasp-filesmaterials-science
  Language:Python 9

• nuwan-d / SiC_polyurea_interface

  Contains LAMMPS and VASP models used to compute nonbonded interaction parameters in Dewapriya and Miller, Extreme Mechanics Letters, vol. 44, 101238 (2021).

  lammpslammps-tutorialsvaspvasp-files
  5
• HIVE4-tools

  DannyVanpoucke / HIVE4-tools

  Post-processing tool-set for ab-intio calculations using VASP.

  materials-sciencematerial-designvaspvasp-calculationsvasp-processingvasp-poscarvasp-filesdensity-functional-theorynuclear-magnetic-resonancenmr-spectroscopyscientificab-intiocalculationshive-toolboxfortranscientific-computingscientific-software
  3

• CTM-ITODYS / mol2surface

  Fortran code that convert xyz-file to POSCAR file for VASP calculation

  file-converterfortranposcarvaspvasp-calculationsvasp-filesxyz-files
  Language:Fortran 1

• Marcophy / VASP_tools

  In this repository, you can find some tools designed to post-process the results of VASP simulations.

  vasp-filesvasp-processing
  Language:Python 1

• michaelge233 / Scripts-for-Chemistry

  Scripts for data analysis and visualization in chemistry.

  computational-chemistryscriptvasp-files
  Language:Jupyter Notebook 1

• FachengG / XYZ_to_POSCAR

  Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.

  vaspvasp-processingvasp-poscarxyzxyz-filesvasp-files
  Language:Python 0

• memgyuan-li / orbital-center-direction

  Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'

  vasp-calculationspython3vasp-filesvaspkit
  Language:Python 0