Materials Cloud, a platform for open computational science

被引：242

作者：

Talirz, Leopold ^{[1
,2
,3
]}

Kumbhar, Snehal ^{[1
,2
]}

Passaro, Elsa ^{[1
,2
,3
]}

Yakutovich, Aliaksandr V. ^{[1
,2
,3
]}

Granata, Valeria ^{[1
,2
]}

Gargiulo, Fernando ^{[1
,2
]}

Borelli, Marco ^{[1
,2
]}

Uhrin, Martin ^{[1
,2
]}

Huber, Sebastiaan P. ^{[1
,2
]}

Zoupanos, Spyros ^{[1
,2
]}

Adorf, Carl S. ^{[1
,2
]}

Andersen, Casper Welzel ^{[1
,2
]}

Schuett, Ole ^{[1
,4
]}

Pignedoli, Carlo A. ^{[1
,4
]}

Passerone, Daniele ^{[1
,4
]}

VandeVondele, Joost ^{[1
,5
,6
]}

Schulthess, Thomas C. ^{[1
,5
,6
]}

Smit, Berend ^{[1
,3
]}

Pizzi, Giovanni ^{[1
,2
]}

Marzari, Nicola ^{[1
,2
]}

机构：

[1] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland

[2] Ecole Polytech Fed Lausanne, Fac Sci & Tech Ingn, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland

[3] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Lab Mol Simulat LSMO, CH-1951 Sion, Switzerland

[4] Swiss Fed Labs Mat Sci & Technol Empa, Nanotech Surfaces Lab, CH-8600 Dubendorf, Switzerland

[5] Swiss Natl Supercomp Ctr CSCS, CH-6900 Lugano, Switzerland

[6] ETH, Zurich, Switzerland

来源：

SCIENTIFIC DATA | 2020年 / 7卷 / 01期

基金：

欧盟地平线“2020”; 瑞士国家科学基金会; 欧洲研究理事会;

关键词：

DATABASE; TOOL;

D O I：

10.1038/s41597-020-00637-5

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their provenance graph, (2) modelling services and virtual machines, (3) tools for data analytics, and pre-/post-processing, and (4) educational materials. Data is citable and archived persistently, providing a comprehensive embodiment of entire simulation pipelines (calculations performed, codes used, data generated) in the form of graphs that allow retracing and reproducing any computed result. When an AiiDA database is shared on Materials Cloud, peers can browse the interconnected record of simulations, download individual files or the full database, and start their research from the results of the original authors. The infrastructure is agnostic to the specific simulation codes used and can support diverse applications in computational science that transcend its initial materials domain.

引用

页数：12

共 44 条

[31] Perkel JM, 2018, NATURE, V563, P145, DOI 10.1038/d41586-018-07196-1
[32] AiiDA: automated interactive infrastructure and database for computational science
Pizzi, Giovanni
Cepellotti, Andrea
Sabatini, Riccardo
Marzari, Nicola
Kozinsky, Boris
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2016, 111 : 218 - 230
[33] Prandini G., 2018, Materials Cloud Archive 2018.0001/v3, DOI [10.24435/materialscloud:2018.0001/v3, DOI 10.24435/MATERIALSCLOUD:2018.0001/V3]
[34] Precision and efficiency in solid-state pseudopotential calculations
Prandini, Gianluca
Marrazzo, Antimo
Castelli, Ivano E.
Mounet, Nicolas
Marzari, Nicola
[J]. NPJ COMPUTATIONAL MATERIALS, 2018, 4
[35] Re3data.org, 2019, MAT CLOUD, DOI [10.17616/R3ZJ5W, DOI 10.17616/R3ZJ5W]
[36] Research Data Alliance, 2014, DAT HARV REP SHAR DA
[37] Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
Saal, James E.
Kirklin, Scott
Aykol, Muratahan
Meredig, Bryce
Wolverton, C.
[J]. JOM, 2013, 65 (11) : 1501 - 1509
[38] Satell G, 2019, TRILLION DOLLAR POTE
[39] The SIESTA method for ab initio order-N materials simulation
Soler, JM
Artacho, E
Gale, JD
García, A
Junquera, J
Ordejón, P
Sánchez-Portal, D
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) : 2745 - 2779
[40] Swiss National Science Foundation, 2017, SNSF POL OP RES DAT

← 1 2 3 4 5 →