SOMaTICS is a code for identifying important Potential Energy Surface (PES) features (minima, transition states) using modified Particle Swarm Optimization (PSO) algorithms.
Our algorithm:
- Explores the PES to identify minima using a convergent niching PSO method
- Uses Delaunay triangulation to predict which minima are likely to be linked by transition states (TS)
- Approximates the Minimum Energy Pathway (MEP) between neighboring minima as a means to approximate the TS
SOMaTICS is meant to interface with quantum chemistry codes. Currently, an interface with the eXtended Tight-Binding (xTB) code of Stephan Grimme's group is in operation. There are plans to add interfaces with the Vienna Ab initio Simulation Program (VASP) and Q-Chem.
To install SOMaTICS, clone from this Github repo:
git clone https://github.com/espottesmith/somatics
SOMaTICS requires OpenMP, MPI, QHull, and xTB. These codes are all installed on the Cori supercompter of the National Energy Research Supercomputing Center; for now, we strongly recommend installing on Cori:
cd somatics
make
Once somatics has been installed, just run
.somatics -h
to see how to run the program.
Note that use of molecular PES is currently not advised, though it should be stable.