Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden.
Sci Data. 2018 Apr 10;5:180062. doi: 10.1038/sdata.2018.62.
Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.
数据质量和库大小对于力场开发至关重要。为了在大型化学空间中预测分子性质，构建力场的基础需要包含大量不同的化合物。列出的分子物理化学性质也需要准确。由于现有力场开发中使用的数据透明度有限，因此很难确定数据质量，而且可重用性较低。本文介绍了 Alexandria 库，这是一个开放的、可自由访问的数据库，其中包含了 2704 种化合物的量子化学计算得到的优化分子几何形状、频率、静电矩（高达十六极矩）、静电势、极化率和热化学数据。这些值都列出来了，在有可用实验数据的情况下，也进行了比较。该库可以帮助系统地开发和训练广泛分子的经验力场。
