Convex Hulls

Ternary Chemical Systems

  • Barycentric coordinates β€” composition mapped to an equilateral triangle base
  • Formation energy on the z-axis, with convex hull faces between stable points

Na-Fe-O

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Li-Co-O

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Quaternary Chemical Systems

  • Tetrahedral projection β€” 4D composition coordinates mapped into 3D space
  • Color-coded stability β€” each point colored by energy above hull
  • Drag & drop β€” load your own JSON data onto any diagram

Binary Chemical Systems

  • Formation energy vs. composition β€” stable phases lie on the lower convex hull

Statistics Panel

  • Live-bound stats β€” phase counts, energy ranges, and hull distances update with the diagram
  • Row highlighting β€” click a table row to highlight it (highlighted_entry_id + on_entry_click)
  • Clickable IDs β€” entry_href callback turns the ID column into links
  • Poly column β€” shows polymorph count per reduced formula
  • Polymorphs filter β€” dropdown to isolate entries sharing a composition
  • Subsystem coverage β€” grid of binary element pairs with entry counts
  • CSV/JSON export β€” download table data

Na-Fe-O with Stats

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Side-by-Side Layout

  • layout="side-by-side" β€” stats and table visible simultaneously, no toggle needed

Li-Co-O

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Highlighted Entries

  • Visual effects β€” pulse, glow, or size changes on selected entries
  • Tooltip badge β€” hover to see "β˜… Highlighted" on marked entries
  • Cross-dimensional β€” works on 2D, 3D, and 4D diagrams

Fe-O (0 highlighted)

Na-Fe-O (0 highlighted)

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Li-Co-Ni-O (0 highlighted)

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Marker Symbols

  • Custom shapes β€” assign per-entry marker symbols (β˜… β—† β–³ + β–  ●)
  • Click to select β€” selected entry shown as β˜…, updates dynamically
β˜… Selectedβ—† Stableβ–³ High Ehull+ Medium Ehull● Default

Na-Fe-O with Markers

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β˜… Selectedβ–  Stable● Default

Na-O with Markers

Note: Missing pure element references are automatically added with Eform = 0 eV/atom.

Temperature-Dependent Free Energies

  • Temperature slider β€” appears when entries include temperatures + free_energies arrays
  • Live hull recomputation β€” phase stability changes are visible as you drag the slider
  • Order-disorder transitions β€” high-entropy polymorphs stabilize at elevated temperatures

Li-Fe with G(T)

Li-Fe-O with G(T)

Energy above hull (eV/atom)
00.10.20.3
Formation energy (eV/atom)
βˆ’0.8βˆ’0.6βˆ’0.4βˆ’0.20

Li-Fe-Ni-O with G(T)

Energy above hull (eV/atom)
00.020.040.060.080.1

Gas Atmosphere Control

  • Chemical potential β€” ΞΌ(T, P) = ΞΌΒ°(T) + RTΒ·ln(P) for gas-phase elements (O, N, H, ...)
  • Pressure controls β€” adjust partial pressures to simulate reducing/oxidizing conditions
  • Multi-gas support β€” O2, N2, H2, CO, CO2, H2O, F2

Fe-O with O2 Pressure

10-10–102
O2 chemical potential: -0.34 eV

Fe-Ni-O with O2 Pressure

Energy above hull (eV/atom)
00.020.040.060.080.1
Formation energy (eV/atom)
βˆ’0.8βˆ’0.6βˆ’0.4βˆ’0.20
10-10–102
O2 chemical potential: -0.34 eV

Tip: Try very low pressure (10⁻⁢ bar) for reducing or high (1 bar) for oxidizing conditions.

Standalone Stats for Quinary Systems

  • Standalone stats β€” use ConvexHullStats without rendering a hull
  • High-dimensional support β€” computed via process_hull_for_stats(), ideal for 5+ element systems