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powder x ray diffraction pxrd data  (Rigaku Corporation)


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    Rigaku Corporation powder x ray diffraction pxrd data
    Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the <t>65</t> <t>X-ray</t> 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.
    Powder X Ray Diffraction Pxrd Data, supplied by Rigaku Corporation, used in various techniques. Bioz Stars score: 99/100, based on 41443 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 41443 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

    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.
    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:

    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.
    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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    Analysis:

    Article Title: Thermal Aging Behavior of PFA-Insulated Cables for Future Electrified Aircraft: From Material Evolution to Cable-Level Mechanical Response.
    Article Snippet: .. X-Ray Diffraction Analysis X-ray diffraction (XRD) analysis was performed on PFA samples using a Rigaku MiniFlex 600 X-ray diffractometer (Rigaku Corporation, Akishima, Tokyo, Japan) with Cu Kα radiation (λ = 1.5406 Å). ..

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    Image Search Results


    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.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend 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.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques:

    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.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend 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.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques: Comparison