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Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

机译:高通量计算的社区可访问数据库:材料项目的经验

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Efforts such as the Human Genome Project provided a dramatic example of opening scientific datasets to the commu- nity. Making high quality scientific data accessible through an online database allows scientists around the world to multiply the value of that data through scientific innovations. Similarly, the goal of the Materials Project is to calculate physical properties of all known inorganic materials and make this data freely available, with the goal of accelerating to invention of better materials. However, the complexity of scientific data, and the complexity of the simulations needed to generate and analyze it, pose challenges to current software ecosystem. In this paper, we describe the approach we used in the Materials Project to overcome these challenges and create and disseminate a high quality database of materials properties computed by solving the basic laws of physics. Our infrastructure requires a novel combination of high- throughput approaches with broadly applicable and scalable approaches to data storage and dissemination.
机译:人类基因组计划等努力为向社区开放科学数据集提供了生动的例证。通过在线数据库访问高质量的科学数据,可以使世界各地的科学家通过科学创新来增加数据的价值。同样,材料项目的目标是计算所有已知无机材料的物理性能,并免费提供此数据,以加速发明更好的材料。但是,科学数据的复杂性以及生成和分析数据所需的模拟复杂性给当前的软件生态系统带来了挑战。在本文中,我们描述了在材料项目中使用的方法来克服这些挑战,并创建和传播通过解决物理基本定律而计算出的高质量材料特性数据库。我们的基础设施需要将高吞吐量方法与广泛适用且可扩展的方法进行数据存储和分发的新颖结合。

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