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

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).

converts VASP POSCAR to ABINIT .in file

Interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQS) using ATAT mcsqs

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

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

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.

Visualization and building tool for electronic structure calculations

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)

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

GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.