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