Generate a molecular junction (electrode-molecule-electrode) with FCC111 gold electrodes.

Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory

Dipole moment of a migrating system of classical charges

Digital elevation model of Wilaya AIN TEMOUCHENTE Algeria

Review CS Algorithm concepts

batchwise Kabsch test with Jimmy Charnley's calculate_rmsd (https://github.com/charnley/rmsd) on multiple CPUs

Aplicación para obtener coordenadas de una nube de puntos.

upload lots of files via the HERE CLI to an XYZ Space, traverses directories, makes tags from filenames

Scripts to faciliate programmatic dimer and cluster generation with CLUSTERGEN

A small python script to create animation from multiply xyz files

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"

fast image color space conversion via numpy vectorization

A command line tool that creates a novel proton indicator from a coordinate file (.xyz) to highlight proton movement in acid/base chemical reactions.

Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.

Manage your XYZ Hub or HERE Data Hub spaces from Python.

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

Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes

Pairwise structural comparison of .xyz, a fork of aRMSD to work without PyInstaller in Linux. Note the project «aRMSD-minimalWindowsSupport», too.

Simple scripts to generate a NetCDF file from an xyz .txt file.

Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates