Crystal structure prediction by joint equivariant diffusion. arXiv preprint arXiv:2309.04475 (2023). Jiao, R., Huang, W., Liu, Y., Zhao, D. & Liu, Y. Space group constrained crystal generation. arXiv preprint arXiv:2402.03992 (2024). Yang, M. et al. Scalable diffusion for materials ...
Two previously uncharacterized neat crystal forms, one of which has two symmetry‐independent molecules (form I), whereas the other one is a Z ′ = 1 polymorph (form II), crystallize in P 21/ c and P 1 space groups, respectively, and both are built by different conformers, displaying ...
& Liu, Y. Crystal structure prediction by joint equivariant diffusion on lattices and fractional coordinates, In Workshop on ”Machine Learning for Materials” ICLR 2023. https://openreview.net/forum?id=VPByphdu24j (2023). Okhotin, A., Molchanov, D., Arkhipkin, V., Bartosh, G., Alan...
The evolutionary structure prediction algorithm mimics Darwinian evolution and employs a natural selection of the fittest in combination with variation operators, which has been proven to be very successful. In multicomponent systems, due to their vast compositional space, many structures/compositions have ...
The in-situ single-crystal X-ray diffraction data allowed solving and refining the structure of ζ-N2 at 63, 70, and 86 GPa. ζ-N2 has pronounced similarities with ε-N2 having analogous arrangements of molecules but, as permitted by its lower symmetry, has subtle differences in the molec...
摘要: 6a-F-5 Prediction of crystal structure of Ta_2O_5 by first-principles calculations FUKUMOTO Atsuo , MIWA Kazutoshi Meeting abstracts of the Physical Society of Japan 52(2-2), 123, 1997-09-16DOI: 10.11316/jpsgaiyo.52.2.2.0_123_4 年份: 1997 ...
There are two additional β strands (β3 and β4) joined by a short loop that runs from residue 46 to 50. These two strands together with loop 109–116 form a flap that folds back over the HMP substrate, shielding it from the solvent. The overall structure of the HMPP kinase monomer...
Crystal graph convolutional neural networks (CGCNNs) have revolutionized materials research by eliminating the need for manual feature engineering. However, their lack of interpretability and sensitivity to structural distortions hinders their application in substitution engineering. Therefore, we propose an ...
This work received financial support from the Deutsche Forschungsgemeinschaft via the Cluster of Excellence ‘CUI: Advanced Imaging of Matter’. The MPSD is a member of the Center for Free-Electron Laser Science (CFEL), a joint enterprise withDESYand the University of Hamburg. ...
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. However, most current methods for crystal structure prediction are computationally expensive, s