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DTSTAMP:20210916T132529Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210709T140000
DTEND;TZID=Europe/Stockholm:20210709T160000
UID:submissions.pasc-conference.org_PASC21_sess110@linklings.com
SUMMARY:FAIR Principles in Materials Science: Open Science Tools and Platf
 orms
DESCRIPTION:Minisymposium\n\nThe  discovery of new materials by means of c
 omputational approaches has  seen a dramatic shift towards high-throughput
  approaches and big-data analysis.\nThis has asked for the development of 
  techniques to deal with the generation, storage and processing of large a
 mounts of simulation data, complementing experimental data in the discover
 y effort. \nSharing research data  acquires critical importance to make th
 e experimental and computational results, and the overall scientific proce
 ss, reproducible. \nIn this symposium, we will discuss present approaches 
 and challenges to grant efficient solutions for Finding, Accessing, Intero
 perating and Reusing (FAIR) scientific data. Four speakers:\n\n-Professor 
 Giulia Galli, Department of Chemistry University of Chicago,  USA\n-Dr. Em
 anuele Bosoni, Institut de Ciencia de Materials de Barcelona, Spain\n-Prof
 essor  Gian-Marco Rignanese, Institute of Condensed Matter and Nanoscience
  (IMCN), Université catholique de Louvain (UCL), Belgium \n-Dr. Carl Simon
  Adorf, Laboratory of Theory and Simulation of Materials, École Polytechni
 que Fédérale de Lausanne, Switzerland\n\nwill focus the discussion on pla
 tforms to grant interoperability between materials databases (OPTIMADE); t
 o curate scientific publications (QResp: generation of metadata, automatic
  access and exploration of scientific data within a publication); to enabl
 e execution and exchange of computational workflows, making simulations ac
 cessible, and interoperable between different quantum simulation engines (
 AiiDA, AiiDAlab)\n\nOPTIMADE: A Common REST API for Materials Databases In
 teroperability\n\nRignanese\n\nIn the last decades, a number of materials 
 databases have become available online. Most of these can be accessed via 
 a graphical web interface which targets a “low-throughput” hum
 an usage but that is not very well suited for a systematic “high-thr
 oughput” computational approa...\n\n---------------------\nReproduci
 bility of Materials Simulations and Accessibility to Data\n\nGALLI\n\nWe d
 iscuss a strategy and present a simple tool (https://qresp.org/) to facili
 tate scientific data reproducibility by making available, in a distributed
  manner, all data and procedures presented in scientific papers, together 
 with metadata to render them searchable and discoverable [1]. We also disc
 ...\n\n---------------------\nCommon Workflows for Computing Material Prop
 erties using Different Quantum Engines\n\nBosoni\n\nThe prediction of mate
 rial properties through electronic-structure simulations based on density-
 functional theory (DFT) has become routinely common, thanks, in part, to t
 he increase in the number and robustness of available simulation packages.
  This plurality of codes provides a great opportunity fo...\n\n-----------
 ----------\nAiiDAlab: An Ccosystem for Developing, Executing, and Sharing 
 Scientific Workflows\n\nAdorf\n\nThe AiiDAlab platform [1] is a computatio
 nal environment that is tailored for the execution of complex and reproduc
 ible scientific workflows and enables researchers to utilize cloud resourc
 es in the form of a web application accessible through the browser. The pl
 atform is built on top of Jupyter and...\n\n\nDomain: Chemistry and Materi
 als, Physics, Engineering
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