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SUMMARY:GapTrain: a faster and automated way to generate GA potentials - L
 etícia Madureira
DTSTART:20220727T195000Z
DTEND:20220727T200000Z
DTSTAMP:20260810T110527Z
UID:pretalx-juliacon-2022-CJ3XLV@pretalx.com
DESCRIPTION:Chemical predictions have gained ground in the last decade as 
 a way to automate the streamlining of chemical reactivity of multiple subs
 trates. This procedure requires the modeling of interatomic potentials\, w
 hich can be done by fitting these potentials to data obtained at the quant
 um-mechanical level. Therefore\, the aim of this work is to propose GapTra
 in.jl\, a fast\, automatic and broad model to develop the Gaussian approxi
 mation potential based on a hundred or thousand data.
LOCATION:Green
URL:https://pretalx.com/juliacon-2022/talk/CJ3XLV/
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