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Add a tutorial on time-resolved TEM from molecular dynamics - #27
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Adopts the documentation contributed by Gbolagade Olajide and Tristan Maxson in #4, which demonstrates how the finite exposure time of a TEM image averages over atomic motion: a Cu adatom on Cu(111) is imaged both from a single molecular dynamics snapshot and as an average over a 10 ps trajectory. Adapted to the conventions of the documentation: - EMT replaces the MACE/EMT fallback and the GPU autodetection, so the notebook runs anywhere and reproduces on re-execution (the molecular dynamics, frozen phonons and shot noise are all seeded). - The trajectory is sampled every 90 fs rather than every 6 fs, bringing the full notebook down to about a minute of execution. - The fixed substrate layers are given a vanishing frozen-phonon amplitude, so the substrate is treated the same way in the static and the time-averaged simulation. - Figures use the abTEM plotting interface with a common color scale instead of hand-transposed arrays, the field of view is cropped to the surface, and a line profile through the adatom quantifies the loss of contrast. - Cross-references point into the walkthrough and tutorials, and the underlying study is cited from the bibliography. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
Frozen phonons and molecular dynamics averaging are the same ensemble average over atomic configurations, differing in what the configurations represent, so point readers of the walkthrough at the tutorial. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
…torial A slice thickness of 1 Å deviates from the 0.2 Å result by 0.76% of the contrast range, which is invisible here and cuts the multislice time by a factor of three. Drawing the atoms at half their radius makes the adatom's hollow site visible in the top view, where full-radius circles overlapped into a solid sheet. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
show_atoms sorts by the depth axis in the propagation direction, so what was labelled the top view is the view from -z, with the adatom drawn behind the substrate atom it sits on. Call it the beam view and point at the conventions appendix for the reason. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
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Adopts the documentation contributed by @giolajide and @tgmaxson in #4, which shows how the finite exposure time of a TEM image averages over atomic motion. A Cu adatom on Cu(111) is imaged both from a single molecular dynamics snapshot and as an average over a 10 ps trajectory, and the underlying study (Olajide, Maxson & Szilvási, ACS Catal. 15, 18908, 2025) is added to the bibliography and cited.
The page goes under the advanced tutorials, and the frozen phonons walkthrough now links to it — the two are the same ensemble average over atomic configurations, differing only in what the configurations represent.
Changes to the contributed notebook
The physics is unchanged; the adaptations are for reproducibility, runtime, and house style.
sigmasthat vanish on the fixed layers make the two panels directly comparable.abtem.stack(...).show(explode=True, common_color_scale=True)replaces hand-transposed arrays and a magic/2e2rescaling, the field of view is cropped to the surface (it was ~60% vacuum), and a line profile through the adatom quantifies the effect: a 19% peak in the short exposure becomes a broad 3% ripple after 10 ps.to_zarr/from_zarrstep became a tip rather than executed cells writing into the docs tree, and the MD trajectory is kept in memory so nothing is written to disk.Checks
jb build .succeeds and adds no new warnings; both citations and all cross-references resolve; the notebook widget lint passes.Closes #4
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