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

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.

Visualization and building tool for electronic structure calculations

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

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

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.

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)