GAP interatomic potential for silicon

Gaussian approximation potential (GAP) for silicon [1]. It has been fitted with QUIP/GAP [1,2] by recomputing the Si database of Bartók et al. [3] at the PW91 level of theory [4] using the VASP code [5,6,7]. This potential uses 2-body (distance_2b) and 3-body (angle_3b) descriptors [5] plus SOAP-type descriptors (soap_turbo) [9,10], as implemented in the TurboGAP code [11]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP. More details will follow in a scientific
publication in due course (bibligraphical data will be added as it becomes available).

References

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