一个开放的数据库,计算大量的三元过渡金属二二甲基化物
Scott E Muller1, Micah P Prange2, Zexi Lu2
1Pacific Northwest National Laboratory, Richland, WA, 99352, USA. scott.muller@pnnl.gov.
Scientific data
|May 30, 2023
概括
本研究介绍了三元过渡金属二甲基化物 (TMDs) 结构放松的综合数据集. 这些数据支持机器学习模型和未来对这些重要材料的电子分析.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 三级过渡金属二甲基化物 (TMDs) 是一种具有多种电子和结构性质的材料.
- 准确的结构数据对于理解和预测这些材料的行为至关重要.
- 现有的数据集可能不涵盖三元TMD静态度和结构配置的广度.
研究的目的:
- 为散装三元过渡金属二甲基化物 (TMDs) 创建结构放松的综合数据集.
- 为训练机器学习和深度学习模型提供材料属性预测的资源.
- 为广泛的石化测量产生结构最小值,以促进未来的电子结构调查.
主要方法:
- 利用平面波密度函数理论 (DFT) 来计算结构放松.
- 研究了七种过渡金属 (4-6组) 的组合,其中最多有两种化物.
- 探索了八面体 (1T) 和三面体镜 (2H) 协调几何.
主要成果:
- 创建了一个数据集,包括672个独特的三元TMD静脉测量.
- 包括来自结构放松过程的50337个个别配置.
- 数据以VASP xml文件和具有能量和力的ASE数据库形式提供.
结论:
- 这一数据集为计算材料科学提供了宝贵的资源.
- 它可以为TMD属性开发预测模型.
- 这些数据有助于更深入地了解三元TMD中的结构-属性关系.
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