Codes

The following is an incomplete list of worldwide codes that are available for download (free or paid) and may be relevant for structure prediction.

Where a code is marked with an *, I have personally used it and endorsed. This is not to say that codes without an * are invalid. In any case, use your own judgement.

Methods

(Quasi/Pseudo) Random Structure Searching
Grid Search
Particle Swarm Optimisation
Genetic / Evolutionary Algorithm
Nested Sampling
Generative AI

Models

Density-Functional Theory
Plane Wave
Finite Basis Set
Molecular Mechanics
MLIP