Recent Progress of the Computational 2D Materials Database (C2DB)
M. N. Gjerding, A. Taghizadeh, A. Rasmussen, S. Ali, F. Bertoldo, T. Deilmann, U. P. Holguin, N. R. Knøsgaard, M. Kruse, S. Manti, T. G. Pedersen, T. Skovhus, M… 展开作者
M. N. Gjerding, A. Taghizadeh, A. Rasmussen, S. Ali, F. Bertoldo, T. Deilmann, U. P. Holguin, N. R. Knøsgaard, M. Kruse, S. Manti, T. G. Pedersen, T. Skovhus, M. K. Svendsen, J. J. Mortensen, T. Olsen, K. S. Thygesen
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first release in 2018. The set of new materials comprise several hundred monolayers exfoliated from experimentally known layered bulk materials, (homo)bilayers in various stacking configurations, native point defects in semiconducting monolayers, and chalcogen/halogen Janus monolayers. The new properties include exfoliation energies, Bader charges, spontaneous polarisations, Born charges, infrared polarisabilities, piezoelectric tensors, band topology invariants, exchange couplings, Raman- and second harmonic generation spectra. We also describe refinements of the employed material classification schemes, upgrades of the computational methodologies used for property evaluations, as well as significant enhancements of the data documentation and provenance. Finally, we explore the performance of Gaussian process-based regression for efficient prediction of mechanical and electronic materials properties. The combination of open access, detailed documentation, and extremely rich materials property data sets make the C2DB a unique resource that will advance the science of atomically thin materials.
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）；PSI Center for Scientific Computing, Theory, and Data（瑞士保罗谢勒研究所科学计算、理论与数据中心）；Fritz-Haber-Institut der Max-Planck-Gesellschaft（马克斯·普朗克学会弗里茨·哈伯研究所）；Université Grenoble Alpes（格勒诺布尔阿尔卑斯大学）
A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"
最近，Sten Haastrup，Mikkel Strange，Mohnish Pandey，Thorsten Deilmann，Per S Schmidt，Nicki F Hinsche，Morten N Gjerding，Daniele Torelli，Peter M Larsen，Anders C Riis-Jensen，Jakob Gath，Karsten W Jacobsen，Jens Jrgen Mortensen，Thomas Olsen和Kristian S Thygesen [2D Mater. 5（2018）042002]介绍了计算二维材料数据库（C2 DB），该数据库组织了分布在30多种不同晶体结构中的约1500种二维材料的各种结构，热力学，弹性，电子，磁性和光学性质。不幸的是，这项工作在弹性和机械稳定性测试领域存在严重和根本性的缺陷，这使得它不可靠。
Scaling Law of Sim2Real Transfer Learning in Expanding Computational Materials Databases for Real-World Predictions
The Institute of Statistical Mathematics（统计数理研究所）；Research Organization of Information and Systems（信息系统研究机构）；The Graduate Institute for Advanced Studies, SOKENDAI（创价大学大学院先端学研究科（SOKENDAI））；Science & Innovation Center, Mitsubishi Chemical Corporation（三菱化学公司科学与创新中心）；National Institute for Materials Science（国立材料科学研究所）
EC-MOF/Phase-I: A computationally ready database of electrically conductive metal-organic frameworks with high-throughput structural and electronic properties
OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent
Empa - Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科技研究所）；National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa（MARVEL新型材料计算设计与发现国家中心）
