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_hrefcallback 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 β³ + β β)
- Click to select β selected entry shown as β , updates dynamically
β
Selectedβ Stableβ³ High Ehull+ Medium Ehullβ Default
Na-Fe-O with Markers
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β
Selectedβ Stableβ 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_energiesarrays - 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)
Li-Fe-Ni-O with G(T)
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
Fe-Ni-O with O2 Pressure
Tip: Try very low pressure (10β»βΆ bar) for reducing or high (1 bar) for oxidizing conditions.
Standalone Stats for Quinary Systems
- Standalone stats β use
ConvexHullStatswithout rendering a hull - High-dimensional support β computed via
process_hull_for_stats(), ideal for 5+ element systems