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. Author manuscript; available in PMC: 2016 Mar 5.
Published in final edited form as: J Comput Chem. 2014 Dec 19;36(6):408–422. doi: 10.1002/jcc.23816

Figure 9.

Figure 9

The comparison between quantum mechanical simulation results56 and persistent homology prediction of the heat of formation energy (eV/atom). Only local β2 bars that are due to hexagon structures are included in our average accumulated bar length B2. The correlation coefficient from the least-squares fitting is near perfect (Cc = 0.985).