CAREER: Organic Materials Discovery with the Aid of Digital Crystallography

非技术总结这个职业奖项支持理论和计算研究以及教育活动，以促进对有机材料的理解。目前，由于分子可以以多种方式在三维空间中堆积，开发具有目标物理性质的新有机材料的系统预测模型在很大程度上是缺失的。这项研究旨在开发一种新的计算方案，以便在现代结晶学的基础上更有效地发现有机材料。为了实现这一目标，PI将首先将复杂的结晶学数据数字化为低维表示，以保留有关分子堆积和晶体对称性的关键信息。其次，将开发一条计算管道，通过不同层次的理论对有机材料进行建模。最后，新基础设施的能力将通过对具有优异机械和铁电性能的有机材料进行计算筛选来验证，这些材料可以在现代技术中找到潜在的应用。该职业奖还为以促进开源软件开发为中心的教育和推广活动提供支持。具体目标包括(I)培训本科生和研究生；(Ii)为K-12年级的学生举办科学计算和Python编程的夏令营/冬令营；以及(Iii)组织研讨会，学习结晶学和材料建模中的开放源码。技术总结这个职业奖项旨在开发数字结晶学的计算管道，可以加速发现各种应用的小分子有机材料。如今，科学家们正在寻求通过使用化学和结构操纵来改善有机材料的功能，设计空间可以是天文数字的大小。为了开发新的有机固体，晶体工程师求助于预测性指南。然而，与无机晶体相比，由于复杂的分子堆积，从计算机模拟中系统地发现新的有机晶体仍然具有挑战性。在这个项目中，目标是开发一种新的方法来设计有机材料，通过对复杂晶体堆积及其对物理性质的影响进行数据密集的调查。具体地说，PI将引入基于现代数学理论的有机晶体数据的数字化描述，并将其实施到开放源码PyXtal中。将开发一条计算管道，以允许在从分子力学、机器学习到量子力学的不同水平上进行高通量材料建模。在这个基础设施的基础上，将对具有优异机械强度和铁电性能的有机材料进行计算筛选。这个职业项目的教育部分将集中在促进开源软件开发上。具体目标包括(I)在计算物理方面培训本科生和研究生；(Ii)为K-12年级的学生举办科学计算和巨蟒编程的夏令营/冬令营；以及(Iii)组织研讨会，学习结晶学和材料建模方面的开放源码。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis CAREER award supports theoretical and computational research and educational activities to advance the understanding of organic materials. Currently, systematic predictive models for developing new organic materials with targeted physical properties are largely missing, due to the fact that molecules can be packed in enormous number of ways in the three dimensional space. This research aims to develop a new computational scheme that allows more efficient discovery of organic materials based on modern crystallography. To achieve this objective, the PI will first digitize the complex crystallographic data into low-dimensional representations that retain the key information about the molecular packing and crystal symmetry. Second, a computational pipeline will be developed to model the organic materials though different levels of theory. Finally, the power of the new infrastructure will be validated by conducting computational screening of organic materials with superior mechanical and ferroelectric properties that can find potential applications in modern technologies.This CAREER award also provides support for education and outreach activities that are centered on promoting open-source software development. Specific objectives include (i) training undergraduate and graduate students in computational physics; (ii) holding the summer/winter camps in scientific computing and Python programming for K-12 students; and (iii) organizing workshops for learning about open-source codes in crystallography and materials modeling.TECHNICAL SUMMARYThis CAREER award aims to develop a computational pipeline for digital crystallography that can speed up the discovery of small molecule organic materials for various applications. Nowadays, scientists are seeking to improve the functionalities of organic materials by using chemical and structural manipulations with a design space that can be astronomically large. To develop new organic solids, crystal engineers resort to predictive guidelines. However, systematically discovering new organic crystals from computer simulations remains challenging due to the complex molecular packing as compared to the inorganic counterpart. In this project, the goal is to develop a new approach to design organic materials by performing a data-intensive investigation of complex crystal packing and its impacts on the physical properties. Specifically, the PI will introduce a digitized description for organic crystal data based on modern mathematical theory and implement them into the open-source code PyXtal. A computational pipeline will be developed to allow high-throughput materials modeling at different levels from molecular mechanics, machine learning to quantum mechanics. Based on this infrastructure, computational screenings of organic materials with superior mechanical strength and ferroelectric properties will be conducted. The educational component of this CAREER project will be centered on promoting open-source software development. Specific objectives include (i) training undergraduate and graduate students in computational physics; (ii) holding the summer/winter camps in scientific computing and Python programming for K-12 students; and (iii) organizing workshops for learning about open-source codes in crystallography and materials modeling.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.