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How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Publication ,  Journal Article
Legrain, F; Carrete, J; Van Roekeghem, A; Curtarolo, S; Mingo, N
Published in: Chemistry of Materials
August 8, 2017

Computing vibrational free energies (Fvib) and entropies (Svib) has posed a long-standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here, we use machine-learning techniques to efficiently predict Fvib and Svib of crystalline compounds in the Inorganic Crystal Structure Database. Using descriptors based simply on the chemical formula and using a training set of only 300 compounds, mean absolute errors of less than 0.04 meV/K/atom (15 meV/atom) are achieved for Svib (Fvib), whose values are distributed within a range of 0.9 meV/K/atom (300 meV/atom.) In addition, for training sets containing fewer than 2000 compounds, the chemical formula alone is shown to perform as well as, if not better than, four other more complex descriptors previously used in the literature. The accuracy and simplicity of the approach means that it can be advantageously used for fast screening of chemical reactions at finite temperatures.

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Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

August 8, 2017

Volume

29

Issue

15

Start / End Page

6220 / 6227

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

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Legrain, F., Carrete, J., Van Roekeghem, A., Curtarolo, S., & Mingo, N. (2017). How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids. Chemistry of Materials, 29(15), 6220–6227. https://doi.org/10.1021/acs.chemmater.7b00789
Legrain, F., J. Carrete, A. Van Roekeghem, S. Curtarolo, and N. Mingo. “How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids.” Chemistry of Materials 29, no. 15 (August 8, 2017): 6220–27. https://doi.org/10.1021/acs.chemmater.7b00789.
Legrain F, Carrete J, Van Roekeghem A, Curtarolo S, Mingo N. How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids. Chemistry of Materials. 2017 Aug 8;29(15):6220–7.
Legrain, F., et al. “How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids.” Chemistry of Materials, vol. 29, no. 15, Aug. 2017, pp. 6220–27. Scopus, doi:10.1021/acs.chemmater.7b00789.
Legrain F, Carrete J, Van Roekeghem A, Curtarolo S, Mingo N. How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids. Chemistry of Materials. 2017 Aug 8;29(15):6220–6227.
Journal cover image

Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

August 8, 2017

Volume

29

Issue

15

Start / End Page

6220 / 6227

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences