原子数据库 (AtomDB):一个Python库和数据库,用于原子和分子属性
Gabriela Sánchez Díaz1, Michelle Richer1,2, Marco Martínez González1
1Department of Chemistry & Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Hamilton, Ontario L8S 4M1, Canada.
The journal of physical chemistry. A
|February 28, 2025
概括
原子数据库 (AtomDB) 是一个新的Python库,用于原子和分子属性. 它提供了一个计算工具集,为各种原子物种提供了一个扩展的周期表数据库.
科学领域:
- 计算化学计算化学
- 原子物理 原子物理
- 软件开发 软件开发
背景情况:
- 获取和操纵原子和分子数据对于科学研究至关重要.
- 现有的工具可能缺乏对各种原子物种的全面数据或易用性.
研究的目的:
- 介绍AtomDB,一个免费和开源的Python库.
- 提供一个强大的计算工具集,用于原子和促分子性质.
- 促进涉及各种电荷和多重性的原子物种的研究.
主要方法:
- 开发一个使用扩展周期表数据库的Python库.
- 实施用于计算局部和标量推广分子属性的设施.
- 遵守现代软件开发的最佳实践,包括文档和测试.
主要成果:
- 原子数据库 (AtomDB) 提供对中性和带电原子物种数据的访问和处理.
- 图书馆计算了局部和尺度的促分子性质,考虑了扩展性和强度.
- 它的设计是为了使用方便,可扩展性和可维护性.
结论:
- 原子数据库 (AtomDB) 提供了一个有价值的,用户友好的计算资源,用于原子和学术研究.
- 图书馆的设计促进了可靠性和易于整合到研究工作流程.
- 这份发布说明标志着AtomDB库的官方可用性.
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