An Introduction to exatomic
Exatomic is a package that facilitates data analysis for computational chemistry.
Key features of exatomic include: - Parsing of quantum chemistry software output - Visualization of molecules, orbitals - Dataframe based data organization
Basics of exatomic
Tutorial of basic usage and syntax
Demonstrates how to load/manipulate dataframe data
XYZ Tutorial
Load an XYZ trajectory
Visualize the structure
Examine basic data objects associated with/derived from the structure
Visualization of Molecular Orbitals
Tutorial on parsing data from wave function theory software
Visualization of molecular orbitals
Computation of overlap, density matrix, and other manipulations stemming from the basis set, order, and coefficient matrix
NWChem
NWChem is a computational chemistry software
QE
QE is primarily a solid state physics simulation software