INCITE Datasets - #743
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This PR adds libraries of parameters calculated as a part of the ECC INCITE project.
Calculations were informed by initial runs from https://doi.org/10.26434/chemrxiv.15000328/v2
which generated a set of potential reactions, ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 and trained a finetuned MACE multi-head model on Pt111 samples.
For the "foundation" libraries we ran Pynta with the MACE multi-head v0 model on the associated surface for the reactions that were successful on Pt111 in https://doi.org/10.26434/chemrxiv.15000328/v2 while for the "finetuned" libraries we ran Pynta with the finetuned model from that paper. In both cases we then reoptimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc (except for Ni111, which required higher ecutwfc).
In total these contain more than 4100 reactions each associated with an RMG family.