xyz-files
There are 23 repositories under xyz-files topic.
zotko/xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
justinmeiners/molecule-viewer
3D chemical molecule visualizer for XYZ files.
radi0sus/xyzoverlay
Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.
li012589/xyzFile2Animation
A small python script to create animation from multiply xyz files
antonin-lfv/3D-plot-Python-interpolation
How to plot a 3D surface with python by interpolation
radi0sus/xyzalign
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
mukherjee07/ORCA-project-Li-ion-battery-material-discovery
These are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and
kramergroup/color_voronoi
Color Voronoi diagram according to scalar property of points.
funkymunkycool/smooth_trajectory
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
HumanOsv/GSCheckDuplicates
The comparison between two structures is based on the cartesian coords.
AkimovLab/Project_NBRA-BL-NA-MD_SiNCs
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"
CTM-ITODYS/mol2surface
Fortran code that convert xyz-file to POSCAR file for VASP calculation
CTM-ITODYS/xyz2bas
Fortran code that convert xyz file to bas file for Fireball
caefleury/pibiti-simulacoes
Simulações do projeto de iniciação científica em simulações termodinâmicas em estruturas nanomoleculares
CTM-ITODYS/bas2xyz
Fortran code that convert bas file to xyz file for Fireball.
FachengG/XYZ_to_POSCAR
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
nbehrnd/xyz2pov
Converts .xyz coordinate files to povray scenes
TahsinGormus/basicConcepts
Some codes that I prepared for fundamental research interests.
Warpv/allatom-polymere-system-in-VMD
create allatom polymere system from .xyz file in VMD
li012589/npz2xyz
A small tool for converting npz files to xyz files.