Uncertainty estimation for molecular dynamics and sampling-Reference-Cited by-同舟云学术

Uncertainty estimation for molecular dynamics and sampling

Published:2021-02-21 Issue:7 Volume:154 Page:074102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Imbalzano Giulio¹,Zhuang Yongbin²^ORCID,Kapil Venkat¹³^ORCID,Rossi Kevin¹⁴^ORCID,Engel Edgar A.¹^ORCID,Grasselli Federico¹^ORCID,Ceriotti Michele¹^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Xiamen University, Xiamen 361005, China

3. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

4. Laboratory of Nanochemistry for Energy, ISIC, École Polytechnique Fédérale de Lausanne, 1950 Sion, Switzerland

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0036522

Reference79 articles.

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5. Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

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