Repository navigation
Conversation
…d index links Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…simulation cells at current HEAD Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…ustomization trimmed to what the notebook does, naming, re-quoted cells Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…-M-K-Gamma Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…mples c06e072e Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…stance value, neutral wording, caption axis Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
✅ Deploy Preview for mat3ra-documentation ready!
To edit notification comments on pull requests, go to your Netlify project configuration. |
4 of 5 tasks
…xation in the same job, paper values side by side Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…table geometry, observed relaxation result, wording Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
…ult run Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Adds the simulation tutorial for graphene on O-terminated α-quartz SiO₂(0001) — p-type doping and the
gap at the Dirac point — and updates the structure tutorial it builds on.
SOF-8065. Notebook side: mat3ra/api-examples#383.
interface-2d-3d-graphene-silicon-dioxide-simulation.md, the ten sections of thegraphene substitution simulation page. §4 quotes the notebook's parameter cells verbatim. §6 puts
our values beside the paper's (p-type; E_D − E_F +1.171 eV against +1.28; gap at K 0.062 eV against
0.130, unrelaxed), with a crop of Kang Fig. 3(a) and our band structure on the same path and energy
window. The relaxed regime did not converge in the 4 h limit; the band structure after 5 relaxation
steps (+1.179 eV, 0.071 eV) is given beside it.
about 20 Å of vacuum above graphene, graphene shifted to the manuscript's metastable registry, the
cell in the 120° setting and centered along z — each quoted from the notebook. A side view of the
built interface replaces the screenshots that showed thickness 7.
mkdocs.ymlandmkdocs-guide.yml; the "(Coming Soon)" entries inoverview.mdandindex-guide.mdlink to the page.@Kang2008already existed. Three images (LFS).mkdocs buildexits 0 on both sites. The JupyterLite embed resolves after api-examples merges andJupyterLite is rebuilt.
🤖 Generated with Claude Code