Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

Literature Information

Publication Date 2019-03-07
DOI 10.1039/C8CP05771K
Impact Factor 3.676
Authors

Mário R. G. Marques, Jakob Wolff, Conrad Steigemann, Miguel A. L. Marques


View Original

Abstract

We present a practical procedure to obtain reliable and unbiased neural network based force fields for solids. Training and test sets are efficiently generated from global structural prediction runs, at the same time assuring the structural variety and importance of sampling the relevant regions of phase space. The neural networks are trained to yield not only good formation energies, but also accurate forces and stresses, which are the quantities of interest for molecular dynamics simulations. Finally, we construct, as an example, several force fields for both semiconducting and metallic elements, and prove their accuracy for a variety of structural and dynamical properties. These are then used to study the melting of bulk copper and gold.

Related Literature

Endogenous metal-ion dynamic nuclear polarization for NMR signal enhancement in metal organic frameworks

Ilia B. Moroz, Yishay Feldman, Raanan Carmieli, Xinyu Liu, Michal Leskes

2023-12-02 Edge Article

DOI: 10.1039/D3SC03456A

Photoredox-catalyzed stereo- and regioselective vicinal fluorosulfonyl-borylation of unsaturated hydrocarbons

Heyin Li, Mengjun Huang, Zhenlei Zou, Zhen Wang, Yifan Li, Chao Sun, Wangzhe Chen, Yi Pan, Weigang Zhang, Yi Wang

2023-11-13 Edge Article

DOI: 10.1039/D3SC03101B

Effects of altered backbone composition on the folding kinetics and mechanism of an ultrafast-folding protein

Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne

2023-12-04 Edge Article

DOI: 10.1039/D3SC03976E

A β-barrel-like tetramer formed by a β-hairpin derived from Aβ

Tuan D. Samdin, Chelsea R. Jones, Gretchen Guaglianone, Adam G. Kreutzer, J. Alfredo Freites, Michał Wierzbicki

2023-11-28 Edge Article

DOI: 10.1039/D3SC05185D

New light on the imbroglio surrounding the C8H +6 isomers formed from ionized azulene and naphthalene using ion–molecule reactions

Corentin Rossi, Giel Muller, Sandesh Gondarry, Paul M. Mayer, Ugo Jacovella

2023-11-24 Edge Article

DOI: 10.1039/D3SC03015F

Back cover

2023-12-20 Cover

DOI: 10.1039/D4SC90005G

Understanding divergent substrate stereoselectivity in the isothiourea-catalysed conjugate addition of cyclic α-substituted β-ketoesters to α,β-unsaturated aryl esters

Alister S. Goodfellow, Kevin Kasten, Zhuan Duan, Tengfei Kang, David B. Cordes, Aidan P. McKay, Michael Bühl, Andrew D. Smith

2023-11-21 Edge Article

DOI: 10.1039/D3SC05470E

Group 13 ion coordination to pyridyl breaks the reduction potential vs. hydricity scaling relationship for dihydropyridinates

Leo W. T. Parsons, James C. Fettinger, Louise A. Berben

2023-11-16 Edge Article

DOI: 10.1039/D3SC03806H

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.