Conference Agenda

Session
MS-5b: Crystal structure prediction
Time:
Sunday, 15/Aug/2021:
2:45pm - 3:45pm

Session Chair: Qiang Zhu
Session Chair: Rajeev Ahuja
 Location: 223-4

60 2nd floor

Presentations
2:45pm - 3:05pm

Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world

Harold R. Powell, Michael J.E. Sternberg, Lawrence A. Kelley

Imperial College London, United Kingdom

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=419

3:05pm - 3:25pm

Prediction of the atomic structure of two-dimensional materials on substrates

Arslan B. Mazitov1,3, Artem R. Oganov2

11 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; 3Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=420

3:25pm - 3:45pm

Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Matej Badin1,2, Roman Martoňák2

1SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; 2Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=421