A comment on "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals"

Abstract

Recently, 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 and Kristian S Thygesen [2D Mater. 5 (2018) 042002] introduced the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Unfortunately, the work contains serious and fundamental flaws in the field of elasticity and mechanical stability tests what makes it unreliable.

arXiv comment6 pages

References in corpus (2)

• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals

Cited by in corpus (24)

• VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
• Recent Progress of the Computational 2D Materials Database (C2DB)
• High-Throughput Computational Screening of Two-Dimensional Semiconductors
• MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials
• Highly Modulated Dual Semimetal and Semiconducting Gamma-GeSe with Strain Engineering
• Large in-plane negative piezoelectricity and giant nonlinear optical susceptibility in elementary ferroelectric monolayers
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• Prediction and Characterization of Two-Dimensional Zn2VN3
• 2D-XY ferromagnetism with high transition temperature in Janus monolayer V${}_2$XN (X = P, As)
• New ZrB${}_2$ polymorphs: First-principles calculations
• Large spin splitting and piezoelectricity in a two-dimensional topological insulator Al${}_2$SbBi with double-layer honeycomb structure
• Optimizing density-functional simulations for two-dimensional metals
• Effect of zirconium doping on mechanical properties of $W_{1-x}Z{r}_x{B}_2$ on the base of ab initio calculations and magnetron sputtered films
• Density functional approach to elastic properties of three-dimensional dipole-spring models for magnetic gels
• Quantum spin Hall effect in two-dimensional transition-metal chalcogenides
• Simulating structured fluids with tensorial viscoelasticity
• Adsorption tuning of polarity and magnetism in AgCr2S4 monolayer
• Transferability of force fields for 2D silicon (silicene)
• Anisotropic and isotropic elasticity and thermal transport in monolayer C${}_{24}$ networks from machine-learning molecular dynamics
• Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
• A High-Throughput and Data-Driven Computational Framework for Novel Quantum Materials
• Transferability of interatomic potentials for germanene (2D germanium)
• Suitability of available interatomic potentials for Sn to model its 2D allotropes
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions