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

• UpdatedFeb 27, 2025
• TypeScript

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).

• UpdatedOct 31, 2024
• HTML

converts VASP POSCAR to ABINIT .in file

• UpdatedJun 13, 2020
• C++

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

• UpdatedJul 14, 2023
• Python

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

• UpdatedMay 26, 2024
• Python

Visualization and building tool for electronic structure calculations

• UpdatedSep 13, 2024
• C++

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.

• UpdatedNov 30, 2023
• Python

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

• UpdatedDec 24, 2022
• Fortran

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)

• UpdatedJan 30, 2020
• Python

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

• UpdatedDec 11, 2022
• Python