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。 现代模型进行优化（拟合），以再现被认为对感兴趣的问题很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。其结果是，原子建模领域与其模型的未知和不受控制的能力作斗争，以预测拟合数据库之外的现象，使该领域无法充分发挥其科学和技术潜力。这个问题将通过创建原子间模型知识库（KIM）来解决：一个交互式的、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。该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。KIM收集的来自不同科学学科的临界质量模型和测试将用于开发一个定量理论框架，用于评估原子间模型的准确性和精度，这些模型共同定义了它们的可转移性。 这些变革性的进展将提供，第一次，合理的指导方针，选择适当的原子间模型，为给定的应用程序，并将定义一个全新的原子模拟方法，提供计算properties.This项目的误差估计的目的是回答这个问题：什么时候以及在多大程度上，我们可以相信的结果原子模拟材料？ 该项目的目标是关注工业和科学界的一个非常大的横截面，他们有兴趣从基本的构建模块中了解材料;这包括物理学家，材料科学家，化学家和来自学术界，政府和工业的工程师。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引发变革。 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，专业的技术有用的材料。 KIM系统的创建将为原子建模和仿真领域的最新技术提供前所未有的标准化访问。 这种访问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，并促进美国和国际上工业界利用原子间模型推进其技术目标的努力。 此外，开发一种评估原子间模型的可转移性和准确性的严格方法，将在如何开发、选择和使用模型方面带来范式转变。 KIM项目将通过为PI所在机构的博士后、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开展教育辅导和研讨会，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民族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.