Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
-
Updated
Sep 16, 2021 - Python
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"
Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates
SWIM ping bootstrap function for xyz-core
based on a structure provided as .xyz file, attempt the generation of a .sdf block
The place where I Blog!
Project Sophire's official repo forked as a playground
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Redis Simple Message Queue bootstrap function for xyz
3dmol.js plugin for markdown-it.
Add a description, image, and links to the xyz topic page so that developers can more easily learn about it.
To associate your repository with the xyz topic, visit your repo's landing page and select "manage topics."