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