Collaborative Research:CDI-Type II: The Knowledge-Base of Interatomic Models (KIM)

原子模拟在材料科学和纳米技术中在许多科学和工业应用中发挥着关键作用。然而，这些方法的预测能力取决于用于描述原子相互作用的数学模型的准确性。现代模型被优化(适合)，以再现被认为对感兴趣的问题重要的代表性原子构型的力和能量的量子力学值。然而，目前还没有标准的方法来量化原子间模型的适用范围或估计其预测的准确性。其结果是，原子建模领域为其模型预测拟合数据库之外的现象的未知和不受控制的能力而苦苦挣扎，使该领域无法充分发挥其科学和技术潜力。这个问题将通过建立原子间模型知识库(KIM)来解决：一个交互的、自我扩展的原子间模型数据库、测试这些模型预测的自含式模拟代码和参考数据。这一在线资源将允许用户快速将模型预测与参考数据进行比较，通过上传他们自己的测试来生成新的预测，并下载作为该项目的一部分开发的符合社区标准的模型。然后，在KIM收集的来自不同科学学科的模型和试验的临界质量将被用来制定一个量化的理论框架，以评估原子间模型的准确性和精确度，这些模型和试验共同确定了它们的可转移性。这些变革性的进展将首次为特定应用选择合适的原子间模型提供合理的指导方针，并将定义一种全新的原子模拟方法，提供计算性质的误差估计。该项目旨在回答这样一个问题：我们何时以及在多大程度上可以相信材料的原子模拟的结果？该项目的目标是工业和科学界中异常广泛的群体的核心关切，他们对从基本构件中了解材料感兴趣，其中包括来自学术界、政府和工业界的物理学家、材料科学家、化学家和工程师。Kim项目应该在研究人员思考和执行原子材料模拟的方式上发起一次革命性的转变。其结果将是对材料行为的更精确和准确的预测，这将允许更快、更便宜地发现、设计和优化新的、专门的、技术上有用的材料。KIM系统的创建将提供前所未有的标准化途径，获得原子建模和模拟方面的最先进技术。这一准入将打破世界各地传统上代表性不足的团体和机构进入这一领域的障碍，并促进美国和国际行业使用跨原子模型来推进其技术目标的努力。此外，评估原子间模型的可转移性和准确性的严格方法的发展将带来模型开发、选择和使用方式的范式转变。KIM项目将帮助培训下一代科学家和工程师，为私人投资机构的博士后、研究生和本科生提供教育经验，并在流行材料会议和其他场所举办教育教程和讲习班。最后，KIM项目将努力招聘和聘用少数族裔和传统上代表性不足的科学家和工程师。

Atomistic simulations in materials science and nanotechnology play a key role in many scientific and industrial applications. However,the predictive capability of these approaches hinges on the accuracy of the mathematical models used to describe atomic interactions. Modern models are optimized (fit) to reproduce quantum mechanical values for the forces and energies of representative atomic configurations deemed important for the problem of interest. However, no standardized approach currently exists for quantifying the range of applicability of an interatomic model or estimating the accuracy of its predictions. The result is that the field of atomistic modeling struggles with the unknown and uncontrolled capacity of its models to predict phenomena outside the fitting database, keeping this field from fully realizing its scientific and technological potential. This problem will be addressed by creating the Knowledge-base of Interatomic Models (KIM): an interactive, self-extending, database of interatomic models, self-contained simulation codes that test the predictions of these models, and reference data. This online resource will allow users to rapidly compare model predictions with reference data, to generate new predictions by uploading their own tests, and to download models conforming to community standards developed as part of this project. The critical mass of models and tests gathered in KIM from diverse scientific disciplines will then be used to develop a quantitative theoretical framework for evaluating the accuracy and precision of interatomic models, which together define their transferability. These transformative advances will provide, for the first time, rational guidelines for selecting appropriate interatomic models for given applications and will define a fundamentally new atomistic simulation methodology that provides error estimates for computed properties.This project aims to answer the question: When and to what extent can we believe the results of atomistic simulations of materials? The project's objectives are of central concern to an unusually large cross-section of the industrial and scientific communities who are interested in understanding materials from their basic building blocks; this includes physicists, materials scientists, chemists, and engineers from academia, government, and industry. The KIM project should initiate a transformative shift in the way researchers think about and perform atomistic materials simulations. The result will be more precise and accurate predictions of materials behavior that will allow for faster and cheaper discovery, design, and optimization of new, specialized technologically-useful materials. The creation of the KIM system will provide unprecedented standardized access to the state-of-the-art in atomistic modeling and simulation. This access will break down the barrier-to-entry to this field for traditionally underrepresented groups and institutions around the world and facilitate the efforts of industry in the U.S. and internationally to use interatomic models to advance their technological goals. Furthermore, the development of a rigorous methodology of assessing the transferability and accuracy of interatomic models will bring about a paradigm shift in how models are developed, selected, and used. The KIM project will help to train the next generation of scientists and engineers by providing educational experience for post-doctoral, graduate, and undergraduate students at the PIs' home institutions, as well as by conducting educational tutorials and workshops at popular materials conferences and other venues. Finally, the KIM project will strive to recruit and engage minority and traditionally underrepresented scientists and engineers.