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

材料科学和纳米技术中的原子模拟在许多科学和工业应用中起着关键作用。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（拟合），以再现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，目前还没有标准化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。结果是，原子建模领域与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作斗争，使该领域无法充分实现其科学和技术潜力。这个问题将通过创建原子间模型知识库（KIM）来解决：一个交互的、自扩展的原子间模型数据库、测试这些模型预测的自包含模拟代码和参考数据。这个在线资源将允许用户快速比较模型预测与参考数据，通过上传他们自己的测试生成新的预测，并下载符合作为该项目一部分开发的社区标准的模型。然后，将利用在KIM中从不同科学学科收集的临界质量的模型和试验来制定定量理论框架，以评估原子间模型的准确性和精确性，这些模型共同确定其可转移性。这些革命性的进步将首次为为给定的应用选择合适的原子间模型提供合理的指导，并将定义一种全新的原子模拟方法，为计算性质提供误差估计。这个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结果？该项目的目标是工业和科学界的一个非常大的横截面关注的中心问题，他们对从基本构建块理解材料感兴趣；这包括来自学术界、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启动一个革命性的转变。结果将是更精确和准确的材料行为预测，这将允许更快和更便宜的发现，设计和优化新的，专门的技术有用的材料。KIM系统的创建将为原子建模和仿真提供前所未有的标准化访问。这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，并促进美国和国际工业界使用原子间模型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在如何开发、选择和使用模型方面带来范式转变。KIM项目将通过在pi所在机构为博士后、研究生和本科生提供教育经验，以及在流行材料会议和其他场所举办教育教程和讲习班，帮助培养下一代科学家和工程师。最后，KIM项目将努力招募和吸引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.