Mapping Materials and Molecules.,Accounts of Chemical Research

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Mapping Materials and Molecules.
Accounts of Chemical Research ( IF 16.4 ) Pub Date : 2020-08-14 , DOI: 10.1021/acs.accounts.0c00403
Bingqing Cheng ₁ , Ryan-Rhys Griffiths ₂ , Simon Wengert ₃ , Christian Kunkel ₃ , Tamas Stenczel ₄ , Bonan Zhu ₅ , Volker L Deringer ₆ , Noam Bernstein ₇ , Johannes T Margraf ₃ , Karsten Reuter ₃ , Gabor Csanyi ₄

Affiliation

The visualization of data is indispensable in scientific research, from the early stages when human insight forms to the final step of communicating results. In computational physics, chemistry and materials science, it can be as simple as making a scatter plot or as straightforward as looking through the snapshots of atomic positions manually. However, as a result of the “big data” revolution, these conventional approaches are often inadequate. The widespread adoption of high-throughput computation for materials discovery and the associated community-wide repositories have given rise to data sets that contain an enormous number of compounds and atomic configurations. A typical data set contains thousands to millions of atomic structures, along with a diverse range of properties such as formation energies, band gaps, or bioactivities.

中文翻译：

测绘材料和分子。

从人类见解形成的早期阶段到传达结果的最后一步，数据的可视化在科学研究中是必不可少的。在计算物理学，化学和材料科学中，它可以像绘制散点图一样简单，也可以像手动查看原子位置的快照一样简单。但是，由于“大数据”革命，这些常规方法通常是不够的。高通量计算在材料发现中的广泛采用以及相关的社区范围内的资料库，导致产生了包含大量化合物和原子构型的数据集。典型的数据集包含成千上万的原子结构，以及各种性质，例如形成能，能带隙或生物活性。

更新日期：2020-09-15

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