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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

Author(s)
Sevink, G. J. Agur  
Liwo, Jozef Adam  
Asinari, Pietro  
MacKernan, Donal  
et al.  
Uri
http://hdl.handle.net/10197/12576
Date Issued
2020-09-08
Date Available
2021-10-26T11:47:09Z
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
Subjects

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/
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paper_final_after_revision (2).pdf

Size

227.56 KB

Format

Adobe PDF

Checksum (MD5)

dcdfbf41ba7d3243f712d7294d3ddbd2

Owning collection
Physics Research Collection

Item descriptive metadata is released under a CC-0 (public domain) license: https://creativecommons.org/public-domain/cc0/.
All other content is subject to copyright.

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