PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

Utility scripts and programs for VASP calculations

This repository is for a simple C++ console application that can read POSCAR files and print atomic distances between one atom and a selection of other atoms.

A web app to help create POSCAR and INCAR files for VASP

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

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)

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