A light-weight, versatile XYZ tile server, built with Flask and Rasterio 🌍
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Updated
Jun 4, 2024 - Python
A light-weight, versatile XYZ tile server, built with Flask and Rasterio 🌍
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Project Sophire's official repo forked as a playground
based on a structure provided as .xyz file, attempt the generation of a .sdf block
The present algorithm generates sets of atomic structures of adsorbed molecules, considering ridge structures and atoms as spheres of VDW radius (or a fraction of it).
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates
Simple scripts to generate a NetCDF file from an xyz .txt file.
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.
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
Manage your XYZ Hub or HERE Data Hub spaces from Python.
Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
A command line tool that creates a novel proton indicator from a coordinate file (.xyz) to highlight proton movement in acid/base chemical reactions.
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"
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."