Software Directory

This directory is generated from software_database.yaml and highlights the first wave of electronic-structure packages documented on the site.

Package Guide

Package	License	Best Fit	Page
VASP	Commercial	Bulk materials, surfaces, interfaces, and production electronic-structure workflows on periodic systems.	Open
ORCA	Free for academic use	Molecular systems, mechanistic chemistry, spectroscopy, and high-accuracy single-point calculations.	Open
Quantum ESPRESSO	GPL	Periodic materials simulations where open-source reproducibility, extensibility, and phonon workflows are priorities.	Open

Start with the package page that matches your scientific domain and system size.
Use the workflow and HPC notes to decide what belongs in job-script templates.
Cross-reference the Slurm guide when translating package-level advice into cluster launch settings.

Plane-wave density functional theory and ab initio molecular dynamics for periodic materials.

General-purpose molecular quantum chemistry with a strong focus on wavefunction methods and spectroscopy.

Open-source plane-wave electronic-structure tools for periodic materials and lattice-dynamics workflows.