Fig. 3: Reconstruction of molecular geometries from experimental data.
From: Generative modeling enables molecular structure retrieval from Coulomb explosion imaging
a Molecular structure reconstruction of water. The measured 2D momentum map is shown on the left. To its right is the illustration of the averaged momentum distribution of the three ion fragments, which is used as the input to MOLEXA. In the real space, the reconstructed and ground-truth structures are plotted as opaque and semi-transparent ball-and-stick models, respectively. b Molecular structure reconstruction of tetrafluoromethane. c Molecular structure reconstruction of ethanol. The corresponding orientations of the pre-explosion molecule are displayed at the top of the 2D momentum maps. The color coding of the elements is as follows—H: white, C: gray, O: red, and F: cyan. The ground-truth structures are from the NIST Computational Chemistry Comparison and Benchmark Database55. Source data are provided as a Source Data file.
