Difference between revisions of "TurboGAP"
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'''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. | '''28/02/2022''': 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. | ||
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'''28/11/2021''': We have added a [[tutorials|tutorial]] on how to use barostating and van der Waals corrections in '''TurboGAP'''. | '''28/11/2021''': We have added a [[tutorials|tutorial]] on how to use barostating and van der Waals corrections in '''TurboGAP'''. | ||
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'''10/05/2021''': The '''TurboGAP''' repo has been made public. Expansion of this website will now take place rapidly. | '''10/05/2021''': The '''TurboGAP''' repo has been made public. Expansion of this website will now take place rapidly. | ||
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Revision as of 12:02, 20 March 2022
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What's new? |
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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.
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