LASP: Fast global potential energy surface exploration

Here we introduce the LASP code, which is designed for large‐scale atomistic simulation of complex materials with neural network (NN) potential. The software architecture and functionalities of LASP will be overviewed. LASP features with the global neural network (G‐NN) potential that is generated b...

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Veröffentlicht in:Wiley interdisciplinary reviews. Computational molecular science Jg. 9; H. 6; S. e1415 - n/a
Hauptverfasser: Huang, Si‐Da, Shang, Cheng, Kang, Pei‐Lin, Zhang, Xiao‐Jie, Liu, Zhi‐Pan
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Hoboken, USA Wiley Periodicals, Inc 01.11.2019
Wiley Subscription Services, Inc
Schlagworte:
Computer architecture
Computer programs
Computer simulation
Exploration
First principles
Global optimization
Interfaces
LASP
Molecular dynamics
neural network
Neural networks
Potential energy
potential energy surface
Simulation
Software
SSW
ISSN:1759-0876, 1759-0884
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Zusammenfassung:Here we introduce the LASP code, which is designed for large‐scale atomistic simulation of complex materials with neural network (NN) potential. The software architecture and functionalities of LASP will be overviewed. LASP features with the global neural network (G‐NN) potential that is generated by learning the first principles dataset of global PES from stochastic surface walking (SSW) global optimization. The combination of the SSW method with global NN potential facilitates greatly the PES exploration for a wide range of complex materials. Not limited to SSW‐NN global optimization, the software implements standard interfaces to dock with other energy/force evaluation packages and can also perform common tasks for computing PES properties, such as single‐ended and double‐ended transition state search, the molecular dynamics simulation with and without restraints. A few examples are given to illustrate the efficiency and capabilities of LASP code. Our ongoing efforts for code developing and G‐NN potential library building are also presented. This article is categorized under: Software > Simulation Methods LASP is an atomistic simulation package targeted for solving the complex PES problems using the global neural network potentials.
Bibliographie:Funding information
National Key Research and Development Program of China, Grant/Award Number: 2018YFA0208600; National Natural Science Foundation of China, Grant/Award Numbers: 21533001, 21603035, 91645201, 91745201; Shanghai Pujiang Program, Grant/Award Number: 16PJ1401200; the Science and Technology Commission of Shanghai Municipality, Grant/Award Number: 08DZ2270500
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ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1415