TurboGAP

What's new?

10/06/2023: There are new potentials available for Fe and Pt. 01/04/2022: There is a new tutorial available: Simulating icosahedral gold clusters. 28/02/2022: We have added a potential for elemental gold. Potentials for C, Si and Au are now publicly available for use with TurboGAP, and many more are under development. 28/11/2021: We have added a tutorial on how to use barostating and van der Waals corrections in TurboGAP. 10/05/2021: The TurboGAP repo has been made public. Expansion of this website will now take place rapidly.

Welcome to the official TurboGAP website!

TurboGAP is a Fortran code that offers different levels of functionality for machine-learning driven atomistic simulation. The main functionality is provided via the soap_turbo library for efficient construction of accurate SOAP-type many-body atomic descriptors. These can also be used in combination with the QUIP/GAP code or with TurboGAP's native interface. Thanks to QUIP/GAP, TurboGAP's soap_turbo descriptors can be used to run MD simulations with LAMMPS. Together with the libraries and the native interface, we also provide a list of interatomic potentials to be used with the code.

TurboGAP is developed in Miguel Caro's group at Aalto University.

TurboGAP is free to use for non-commercial purposes, provided that you adhere to its license. If you want to use TurboGAP for commercial purposes, or purposes not covered by the TurboGAP non-commercial license, please contact the TurboGAP team.