Publications by authors named "H Dietrich"
The seventh blind test of crystal structure prediction: structure ranking methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
Article Synopsis
- Participants from 22 research groups utilized various methods, including periodic DFT-D methods, machine learning models, and empirical force fields to assess crystal structures generated from standardized sets.
- The findings indicate that DFT-D methods generally aligned well with experimental results, while one machine learning approach showed significant promise; however, the need for more efficient research methods was emphasized due to resource consumption.
The seventh blind test of crystal structure prediction: structure generation methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.
View Article and Find Full Text PDFIntroduction: Migraine and endometriosis are chronic disabling pain conditions. There is evidence for a shared genetic background. Migraine phenotype and course in patients with the comorbidity are insufficient investigated.
View Article and Find Full Text PDFIntroduction: Endometriosis is a common disabling pain condition in women of childbearing age, frequently showing familial clustering. Nevertheless, little is known about whether familial predispositions influence its severity or presentation. In this study, we investigate disease characteristics in endometriosis patients with a family history (FH) for endometriosis or the comorbidities migraine, depression and early menopause (EMP).
View Article and Find Full Text PDFArticle Synopsis
- - The physicochemical properties of molecular crystals, such as solubility and stability, are influenced by their specific crystal forms, making form selection crucial in their application.
- - Recent advances in free-energy calculations have improved the accuracy and reliability of predicting crystal forms, establishing a benchmark for comparing different solid-state structures like hydrates and anhydrates.
- - These advancements help bridge the gap between experimental techniques and computational methods, allowing for more reliable predictions in crystal structure selection that can guide experimentalists in their research.