2:45pm - 3:05pmID: 1270
/ MS-5b: 1
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure predictionKeywords: deep learning, protein structure prediction, interface design
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
3:05pm - 3:25pmID: 820
/ MS-5b: 2
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure predictionKeywords: 2D materials, first principles, crystal structure prediction, CVD growth, phase diagram
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
3:25pm - 3:45pmID: 1066
/ MS-5b: 3
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure predictionKeywords: pressure-induced phase transitions, nucleation, martensitic transition, metadynamics
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
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