MBX:用于数据驱动的多体模拟的多体能量和力计算器
Marc Riera1, Christopher Knight2, Ethan F Bull-Vulpe1
1Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
The Journal of chemical physics
|August 1, 2023
概括
多体扩展 (MBX) 库允许使用多体能量 (MB-nrg) 潜力进行精确的分子模拟. 它整合了机器学习,在各种阶段和系统中实现化学准确性.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 分子动力学分子动力学
背景情况:
- 开发精确的潜在能量函数 (PEF) 对于分子模拟至关重要.
- 桥梁气体和冷凝相需要复杂的模型,用于多体相互作用.
- 现有的方法往往难以在各种系统中实现化学准确性.
研究的目的:
- 介绍多体扩展 (MBX) C++ 库.
- 使用多体能量 (MB-nrg) 形式主义实现多体潜在能量函数 (PEF).
- 能够进行精确的模拟,从气体到凝结相.
主要方法:
- MBX集成了一个可偏化的模型与机器学习的多体相互作用.
- 图书馆支持独立使用或集成作为能源/力引擎.
- 通过开放式多处理和消息传递接口支持并行.
主要成果:
- 对于不同的系统,MBX实现了化学精度,包括集群,溶液,流体,生物分子和金属有机框架.
- 能够进行经典,量子和混合分子模拟.
- 使用MB-nrg PEF进行模拟.
结论:
- MBX为分子模拟提供了一个多功能和准确的工具.
- 在MBX中的MB-nrg形式主义提高了计算建模的准确性.
- 该图书馆支持计算化学和材料科学领域的广泛应用.
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