Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
A lightweight Python package for calculating descriptors of chemical bonding and local electronic structure from Wannier functions.
generates xsf-format files from lobster 3D-wavefunctions files
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)
화학 분자간 결합을 나타내 주는 시뮬레이션 입니다.(제작중)
scientific python tutorial
Program that converts files representing atoms from atomic units to angstroms and generates a list of atomic bonds
Python library which seamlessly perform high-throughput DFT + ICOHP calculations along with all data analysis which is config Driven
Add a description, image, and links to the chemical-bonding topic page so that developers can more easily learn about it.
To associate your repository with the chemical-bonding topic, visit your repo's landing page and select "manage topics."