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v1.3.0 — Warm redesign, accessibility & in-app docs

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@Jamessfks Jamessfks released this 11 Jul 04:10
· 48 commits to main since this release
v1.3.0
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Learn about vigilant mode.

SimpleAtom v1.3.0 is a ground-up redesign focused on making MACE genuinely useful — and welcoming — for the science community. It replaces the old dark interface with a warm, humanist, accessible design, adds real in-app documentation, and fixes several correctness issues, all verified with a live end-to-end MACE calculation.

Live: https://mace-lake.vercel.app

✨ Highlights

A new, humanist interface

  • Warm off-white theme with a light-green accent and a serif display face — calm, low-contrast, and readable (replacing the previous dark/neon theme).
  • Unified branding as SimpleAtom across the app.
  • Built on shadcn/ui primitives for consistent, accessible components.

More ways to start a calculation

  • Structure input now covers file upload (.xyz, .cif, .poscar, .pdb), the ml-peg benchmark catalog, SMILES → 3D generation, and a 2D/3D molecular sketcher (Ketcher).
  • New "Recent calculations" history — stored locally in your browser, no account required.

In-app documentation

  • A new /docs section: Overview, Getting started, Foundation models, Calculations & parameters, Units & conventions, Validation & reproducibility, and an FAQ — accessible to newcomers yet rigorous for practitioners.

Support the project

  • A new /support page so the community can help keep SimpleAtom free and running (via Ko-fi). Supporting is always optional — every feature stays free for everyone.

Accessibility

  • Proper roles/ARIA on tabs, status, and controls; full keyboard navigation; prefers-reduced-motion support; and the colorblind-safe Paul Tol palette across all charts.

🔬 Scientific correctness fixes

  • Removed a misleading Energy R² metric that was hardcoded to 1.0 for a single data point — it now reports the signed energy error vs. a reference instead.
  • D3 dispersion is now automatically disabled for MACE-OFF, which already includes dispersion (prevents double-counting).
  • Corrected the README/docs — removed a non-existent generate-surface endpoint, documented the real inputs, and replaced the outdated aesthetic description.
  • Share/citation/export URLs are now environment-aware (no hardcoded host); removed dead code and stale comments.

✅ Verification

  • Production build compiles cleanly; all pages statically prerendered where possible.
  • Live end-to-end MACE calculation verified (ethanol single-point, −46.87 eV ≈ −5.21 eV/atom, forces ~0.1–1.6 eV/Å) rendering correctly through the redesigned results dashboard.

🙏 Credits

Powered by the MACE framework (Batatia et al., NeurIPS 2022). Built by Zicheng Zhao, Northeastern University.

🤖 Release notes drafted with Claude Code

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