poscar

There are 0 repository under poscar topic.

• tilde-lab / cifplayer

  Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats

  poscarcifsymmetrythreejscrystal-structurecrystallographycifsoptimade
  Language:TypeScript 19

• mpds-io / mpds-ml-labs

  This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

  materials-sciencematerials-informaticscrystallographycrystal-structurecifposcarvaspab-initiompds-apimachine-learningrandom-forest-regressorphysical-propertiesmpds-platform
  Language:HTML 10

• rnels12 / VASP2ABINIT

  converts VASP POSCAR to ABINIT .in file

  vaspabinitposcar
  Language:C++ 6

• JianboHIT / sqs2vasp

  A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP

  atatposcarsqsvaspmcsqs
  Language:Python 5

• Shibu778 / structure2symmetry

  A python command line interface to obtain symmetry information from structure file.

  asecifposcarspglibstructuresymmetry
  Language:Python 4

• SchizoCat / VASP_python_scripts

  This repo includes simple python scripts to adjust input files for VASP

  poscarvasp
  Language:Python 2

• allenerocha / PWSCFOutputToPOSCAR

  Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)

  vasp-poscarquantum-espresso-pwposcar
  Language:Python 1

• CTM-ITODYS / mol2surface

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

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

• shahabafshar / POSCAR3D

  POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

  3d3d-visualizationchemistrycomputational-chemistrycrystal-structuregui-applicationinteractive-toolsmaterial-sciencemolecular-structuremolecular-structuresphysicsposcarpythonresearch-toolscientific-computingvasp
  Language:Python 1