How Can Databases Assist with the Prediction of Chemical Compounds?
Overview
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An overview is given on the ways databases can be employed to aid in the prediction of chemical compounds, in particular inorganic crystalline compounds. Methods currently employed and possible future approaches are discussed.
Structure prediction in low dimensions: concepts, issues and examples.
Schon J Philos Trans A Math Phys Eng Sci. 2023; 381(2250):20220246.
PMID: 37211034 PMC: 10200350. DOI: 10.1098/rsta.2022.0246.
Zagorac D, Muller H, Ruehl S, Zagorac J, Rehme S J Appl Crystallogr. 2019; 52(Pt 5):918-925.
PMID: 31636516 PMC: 6782081. DOI: 10.1107/S160057671900997X.
Accelerated discovery of two crystal structure types in a complex inorganic phase field.
Collins C, Dyer M, Pitcher M, Whitehead G, Zanella M, Mandal P Nature. 2017; 546(7657):280-284.
PMID: 28593963 DOI: 10.1038/nature22374.
A polymer dataset for accelerated property prediction and design.
Huan T, Mannodi-Kanakkithodi A, Kim C, Sharma V, Pilania G, Ramprasad R Sci Data. 2016; 3:160012.
PMID: 26927478 PMC: 4772654. DOI: 10.1038/sdata.2016.12.