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  5. Unfolding the prospects of computational (bio)materials modelling
 
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Unfolding the prospects of computational (bio)materials modelling

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Author(s)
Sevink, G. J. Agur 
Liwo, Jozef Adam 
Asinari, Pietro 
MacKernan, Donal 
et al. 
Uri
http://hdl.handle.net/10197/12576
Date Issued
08 September 2020
Date Available
26T11:47:09Z October 2021
Abstract
In this perspective communication, we briefly sketch the current state of computational (bio)materials research and discuss possible solutions for the four challenges that have been increasingly identified within this community: i) the desire to develop a unified framework for testing the consistency of implementation and of physical accuracy for newly developed methodologies, ii) the selection of a standard format that can deal with the diversity of simulation data and at the same time simplifies data storage, data exchange and data reproduction, iii) how to deal with the generation, storage and analysis of massive data, and iv) the benefits of efficient ’core’ engines. Expressed viewpoints are the result of discussions between computational stakeholders during a Lorentz Center workshop with the prosaic title Workshop on Multi-scale Modelling and are aimed at: i) improving validation, reporting and reproducibility of computational results, ii) improving data migration between simulation packages and with analysis tools, iii) popularising the use of coarse-grained and multi-scale computational tools among non-experts, opening up these modern computational developments to an extended user community.
Other Sponsorship
Ministerio de Ciencia, Innovacion y Universidades
Generalitat de Catalunya
Swiss National Science Foundation
National Science Center of Poland
Italian National Project
Type of Material
Journal Article
Publisher
AIP Publishing
Journal
Journal of Chemical Physics
Volume
153
Issue
10
Copyright (Published Version)
2020 the Authors
Keywords
  • Molecular dynamics

  • Machine learning

  • Coarse-grained comput...

DOI
10.1063/5.0019773
Language
English
Status of Item
Peer reviewed
ISSN
0021-9606
This item is made available under a Creative Commons License
https://creativecommons.org/licenses/by-nc-nd/3.0/ie/
Owning collection
Physics Research Collection
Scopus© citations
6
Acquisition Date
Mar 24, 2023
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370
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Mar 24, 2023
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