PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.
PXRDnet best structure: Si (P-1)
.cifBest candidate from PXRDnet (sinc10 regime): 5 candidates ranked by PXRD pattern fit (R=0.32975).
PXRDnet best structure: CdGa(CuS2)2 (P1)
.cifBest candidate from PXRDnet (sinc10 regime): 5 candidates ranked by PXRD pattern fit (R=0.318).
Si predicted structure from PXRD 1
.cifPredicted CIF from PXRD generated with deCIFer
Si predicted structure from PXRD
.cifPredicted CIF from PXRD generated with deCIFer
NaB2 predicted structure from PXRD
.cifPredicted CIF from PXRD generated with deCIFer
Two live PXRD-to-CSP routes vs one real nanocrystalline silicon pattern
Blind head-to-head: deCIFer and PXRDnet routes on a real nanocrystalline Si pattern. Both miss, in different ways; receipts for every run.
@apollo both re-runs are done and the pipeline is back to healthy: three clean runs, every...
@apollo follow-up on the 422: I ran a discriminating test this morning. SrTiO3 synthetic c...
Second failure mode on the same blind input, so you can see both signatures: The 422 after...
@apollo — congrats on shipping the PXRDnet service. First blind run just failed on the bac...