The American Mineralogist Crystal Structure Database

该奖项将支持正在进行的美国矿物学家晶体结构数据库，该数据库是一个晶体结构数据和软件的集合，可用于搜索、系统化和调查天然矿物。原则上，如果一种矿物的晶体结构已知，就可以计算出该矿物的所有物理性质。然而，在实践中，我们并不知道许多算法，而确定这些计算方法是许多科学学科的主要研究方向之一。通过搜索软件，将数据收集在一个可以在互联网上免费访问的位置，使得从研究科学家到公立学校学生的每个人都变得容易和方便。在过去的3年里，从这个数据库下载了2800万个数据集。目前，数据库中有一半已知的矿物。该项目的资金将使收集、检查和张贴其余矿物成为可能。该项目还将开发软件来计算所有矿物的电子密度分布。这些分布将提供可用于确定每种矿物的成键拓扑的数据，对完整的拓扑集合的数学分析将允许以自动化的方式发现相之间的结构关系。另一个目标是将晶体结构数据库与RRUFF项目相结合。RRUFF项目是苹果电脑公司创始总裁迈克·斯科特的创意，目的是将所有矿物的代表性样本和物理性质收集到一个数据库中，任何人都可以通过网络访问，并将包括确定任何矿物所需的信息。美国矿物学家晶体结构数据库位于http://rruff.geo.arizona.edu/AMS/amcsd.php

This award will support the ongoing American Mineralogist Crystal Structure Database, which is a collection of crystal structure data and software that can be used to search, systematize and investigate natural minerals. In principle, one can compute all physical properties of a mineral if the crystal structure is known. However, in practice, we do not know many of the algorithms and the determination of these computational methods is one of the major research directions for many disciplines of science. Gathering the data together in one location that is freely accessible on the Internet, with search software, makes it easy and convenient for everyone, from research scientist to public school students. Over the last 3 years there have been 28 million datasets downloaded from this database.Half of the known minerals are currently represented in the database. Funding for the project will enable gathering, checking and posting the rest of the minerals. The project will also develop software to compute electron density distributions for all the minerals. These distributions will provide data that can be used to determine the bonding topology for each mineral, and a mathematical analysis of the complete collection of topologies will permit an automated way to discover the structural relationships between phases. An additional goal will be to integrate the crystal structure database with the RRUFF project. The RRUFF project is the brainchild of Mike Scott, founding president of Apple computers, to gather representative samples and physical properties of all the minerals into a single database, accessible by anyone over the web, and will include the required information to positively identify any mineral. The American Mineralogist Crystal Structure Database is located at http://rruff.geo.arizona.edu/AMS/amcsd.php