J. A. Harter
A5084139425- Fatigue and fracture mechanics
- X-ray Diffraction in Crystallography
- Enzyme Structure and Function
- Engineering Structural Analysis Methods
- Non-Destructive Testing Techniques
- Concrete Corrosion and Durability
- Crystallography and molecular interactions
- Metallurgy and Material Forming
- Elasticity and Wave Propagation
- Laser and Thermal Forming Techniques
- Optical measurement and interference techniques
- Material Properties and Applications
- Advanced Measurement and Metrology Techniques
- Structural Behavior of Reinforced Concrete
- Engineering Applied Research
- Geotechnical Engineering and Underground Structures
- Machine Learning in Materials Science
- Material Properties and Failure Mechanisms
Cambridge Crystallographic Data Centre
2024
United States Air Force Research Laboratory
1999
Purdue University West Lafayette
1984
Sikorsky Aircraft Corporation (United States)
1984
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems varying complexity: a silicon and iodine-containing molecule, copper coordination complex, near-rigid cocrystal, polymorphic small agrochemical, highly flexible drug candidate, morpholine salt. In this first two parts focusing on generation methods, many (CSP) methods performed well for but agrochemical compound, successfully reproducing...
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking structures order stability. exercise involved standardized sets seeded from a range generation methods. Participants 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived empirical data or quantum chemical calculations, and various...
Since its first release in 2016, the Cambridge Structural Database Python application programming interface (CSD API) has seen steady uptake within community that Crystallographic Data Centre serves. This article reviews history of scripting interfaces, demonstrating need, and then briefly outlines technical structure API. It describes reach CSD API, provides a selected review impact gives some illustrative examples what scientists can do with it. The concludes speculation as to how such...