# Rotational Dynamics in Liquid Water: A Simulation Study of Librational Motions

correlation function and experiment

What is relationship between correlation function and experiment?

# pyiron: An integrated development environment for computational materials science

# Automated structure discovery in atomic force microscopy

Atomic force microscopy

a CO molecule attached to a metal tip in low- temperature ultrahigh vacuum AFM (CO-AFM) measurements

  • Contact mode
  • Tapping mode
  • Non-contact mode

[1] Benjamin Alldritt et al, Science Advances, 6, eaay6913 (2020)

# Molecule graph reconstruction from atomic force microscope images with machine learning

They try to solve the difficulty of interpreting the measurement data from AFM.

We tackle this problem by proposing a machine learning model for extracting molecule graphs of samples from AFM images. The predicted graphs contain not only atoms and their bond connections but also their coordinates within the image and elemental identification.

[1] Niko Oinonen et al, MRS Bulletin, 47, 1 (2022)