I do my best to introduce the theory behind structure prediction here.
I aim for width, not depth so you’ll likely need to read the relevant literature for specific details.
This page will probably forever be WIP but I aim for each of those points to link to another page on the site.
Energy Models
- Pair Potentials
- Force Fields
- Density-Functional Theory
- MLIP
Methods
- Geometry Optimisations
- Random Structure Searching
- Simulated Annealing
- Monte Carlo
- Basin Hopping
- Grid Search
- Genetic Algorithms
- Particle Swarm Optimisation
- Genetic / Evolutionary Algorithms
- Parallel Tempering
- Nested Sampling
- Topological Methods
- FUSE
- Generative AI
