powder x ray diffraction pxrd data (Rigaku Corporation)
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powder x ray diffraction pxrd data
Powder X Ray Diffraction Pxrd Data, supplied by Rigaku Corporation, used in various techniques. Bioz Stars score: 99/100, based on 40912 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/x-ray+diffraction+data/MiniFlex/pmc13579535-238-0-9
Average 99 stars, based on 40912 article reviews
Powder X Ray Diffraction Pxrd Data, supplied by Rigaku Corporation, used in various techniques. Bioz Stars score: 99/100, based on 40912 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/x-ray+diffraction+data/MiniFlex/pmc13579535-238-0-9
Average 99 stars, based on 40912 article reviews
powder x ray diffraction pxrd data - by Bioz Stars,
2026-10
99/100 stars
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1) Product Images from "Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials"
Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials
Journal: Chemical Science
doi: 10.1039/d6sc04941a
Figure Legend Snippet: Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.
Techniques Used:
Figure Legend Snippet: Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.
Techniques Used: Comparison
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