Important databases (materials science)

• PolyInfo (Polymer database)
• Automated Interactive Infrastructure and Database for Computational Science (AiiDA)

Informatics platforms (materials science)

• Polymer Genome (polymer property prediction and design using machine learning)

Software installation

• ORCA (Quantum chemistry program)
• LAMMPS (MD simulation)
• pysisyphus (For excited state optimization, scan, etc. - linked with ORCA5, Multiwfn and jmol)
• Multiwfn (Wavefunction analysis)
• TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis)
• Jmol (Molecular visualization)

Other links

• RDKit: Open-Source Cheminformatics Software
• Open Babel
• Atomic Simulation Environment (ASE)
• Materials square (MatSQ)