Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Image representations of output molecular structure
  • Section S2. Matching experiment to relaxed on-surface simulated configurations
  • Section S3. Effect of small perturbations on AFM imaging and matching
  • Section S4. Neural network architecture
  • Section S5. PP simulations
  • Fig. S1. Different 2D image representations of the output geometry X for simulated AFM images of a C7H10O2 molecule from the training set.
  • Fig. S2. Different 2D image representations of the output geometry X for simulated AFM images of a C60 molecule.
  • Fig. S3. Different 2D image representations of the output geometry X for simulated AFM images of dibenzoa,hthianthrene molecule (71).
  • Fig. S4. Molecules from the validation data set together with the vdW-Spheres representation predicted by the CNN.
  • Fig. S5. Matching between simulated relaxed configurations of 1S-camphor and experiment.
  • Fig. S6. Effect of tilt of molecules on simulated AFM images 1 to 5.
  • Fig. S7. Adjustment of simulated configuration by –CH3 group rotations.
  • Fig. S8. Matching experimental configuration 2 of 1S-camphor with the closest simulated configurations.
  • Fig. S9. Illustration of the layers of the CNN model.
  • Fig. S10. The mean squared loss for height maps, vdW-Spheres, and atomic disks.
  • Table S1. Losses on the training and test sets for the trained models.
  • Table S2. Model architecture.
  • Table S3. Lennard-Jones parameters in PP simulation and rigid body relaxation of surface.
  • References (6776)

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