ABACUS
DFT software offering plane-wave and numerical atomic-orbital bases, geometry optimization, molecular dynamics, and interfaces to machine-learning-assisted materials methods.
Where it fits
Materials calculations that benefit from comparing localized and plane-wave representations.
Limits and practical considerations
Basis, pseudopotential and numerical-grid convergence must be checked separately.
Licensing and access
Open source under LGPL-3.0; check separate datasets and dependencies.