The data of "Stiffness tensor-guided intelligent design and performance validation of two-dimensional mechanical functional materials "

Figure 2 shows the stiffness distribution, spatial group composition, and Young's modulus classification of 8454 materials in the C2DB training set. Figure 3 shows the difference in stiffness distribution between unconditional baseline and conditional guidance.

Figure 4 shows the stability/uniqueness/novelty of 8 sets of conditions. Figure 5 summarizes the validation results of 80 structural VASP DFT elastic constants, and lists the target values, calculated values, and Pearson correlation coefficients in a unified manner, visually demonstrating the quantitative correspondence between target stiffness and DFT values. Figure 7 quantitatively demonstrates the independent adjustability of single component through three sets of C22/C66/C12 independent control experiments and anisotropy verification.