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A Comprehensive Review of Machine-Learning Approaches for Crystal Structure/Property Prediction

Crystals
Crystal Property Prediction (CPP) and Crystal Structure Prediction (CSP) play an important role in accelerating the design and discovery of advanced materials across various scientific disciplines.
Mostafa Sadeghian, Arvydas Palevicius, Giedrius Janusas   +2 more
doaj   +1 more source

Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals

IUCrJ, 2014
Aniline–phenol recognition is studied in the crystal engineering context in several 1:1 cocrystals that contain a closed cyclic hydrogen-bonded [...O—H...N—H...]2 tetramer supramolecular synthon (II). Twelve cocrystals of 3,4,5- and 2,3,4-trichlorophenol
Arijit Mukherjee, Karuna Dixit, Siddhartha P. Sarma, Gautam R. Desiraju   +3 more
doaj   +1 more source

Crystal structure prediction from first principles: The crystal structures of glycine [PDF]

Chemical Physics Letters, 2015
Here we present the results of our unbiased searches of glycine polymorphs obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso.
Lund, Albert M., Pagola, Gabriel Ignacio, Orendt, Anita M., Ferraro, Marta Beatriz, Facelli, Julio C.   +4 more
openaire   +3 more sources

COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

npj Computational Materials, 2021
Crystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the ...
Xiangyang Liu, Haiyang Niu, Artem R. Oganov   +2 more
doaj   +1 more source

Ab initio prediction of the high-pressure phase diagram of BaBiO3 [PDF]

, 2017
BaBiO3 is a well-known example of a 3D charge density wave (CDW) compound, in which the CDW behavior is induced by charge disproportionation at the Bi site.
Boeri, Lilia, Franchini, Cesare, Smolyanyuk, Andriy   +2 more
core   +2 more sources

Crystal structure prediction using the Minima Hopping method

, 2010
A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial atomic and ...
Goldberg D. E., Jensen F., Maximilian Amsler, Stefan Goedecker   +3 more
core   +1 more source

The crystal structures of Fe-bearing MgCO3sp2- and sp3-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation

Acta Crystallographica Section E: Crystallographic Communications, 2020
The crystal structure of MgCO3-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the sp2 to the sp3 type of bonding.
Stella Chariton, Maxim Bykov, Elena Bykova, Egor Koemets, Timofey Fedotenko, Björn Winkler, Michael Hanfland, Vitali B. Prakapenka, Eran Greenberg, Catherine McCammon, Leonid Dubrovinsky   +10 more
doaj   +1 more source

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

, 2018
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model
Grossman, Jeffrey C., Xie, Tian
core   +1 more source

Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm

Communications Chemistry, 2022
Current crystal structure prediction methods for anticipating polymorphism are lacking in their ability to provide information on the depth of each energy minimum and the possible transition paths and energy barriers between polymorph structures. Here, a
Shiyue Yang, Graeme M. Day
doaj   +1 more source

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

IUCrJ, 2023
A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations.
Qingyang Fan, Jie Wu, Yingbo Zhao, Yanxing Song, Sining Yun   +4 more
doaj   +1 more source