matterviz 0.4.1 → 0.4.3

package/dist/convex-hull/GasPressureControls.svelte

@@ -59,8 +59,7 @@
 
   // Convert pressure to log scale slider position (0-100)
   const pressure_to_slider = (P: number): number =>
-    ((Math.max(LOG_P_MIN, Math.min(LOG_P_MAX, Math.log10(P))) - LOG_P_MIN) /
-      LOG_P_RANGE) * 100
+    ((Math.max(LOG_P_MIN, Math.min(LOG_P_MAX, Math.log10(P))) - LOG_P_MIN) / LOG_P_RANGE) * 100
 
   // Convert slider position (0-100) to pressure
   const slider_to_pressure = (value: number): number =>
@@ -68,7 +67,7 @@
 
   // Format gas name for display (subscript numbers)
   const format_gas_name = (gas: GasSpecies): string =>
-    gas.replaceAll(/(\d+)/g, `<sub>$1</sub>`)
+    gas.replaceAll(/(?<digits>\d+)/g, `<sub>$1</sub>`)
 
   // Format pressure as plain text (no HTML) for the number input
   function format_pressure(P: number): string {
@@ -102,24 +101,18 @@
   }
 
   function set_pressure_direct(gas: GasSpecies, value: number): void {
-    const clamped = Math.max(
-      10 ** LOG_P_MIN,
-      Math.min(10 ** LOG_P_MAX, value),
-    )
+    const clamped = Math.max(10 ** LOG_P_MIN, Math.min(10 ** LOG_P_MAX, value))
     pressures = { ...pressures, [gas]: clamped }
   }
 </script>
 
 {#if enabled_gases.length > 0}
-  <div {...rest} class="pressure-controls {position} {rest.class ?? ``}">
+  <div {...rest} class={[`pressure-controls`, position, rest.class]}>
     {#each enabled_gases as gas (gas)}
       {@const P = get_pressure(gas)}
       {@const mu = get_mu(gas)}
       {@const tooltip_content = `${gas} partial pressure for μ(T,P)\nμ = ${format_chemical_potential(mu, 3)}`}
-      <div
-        class="pressure-slider"
-        {@attach tooltip({ content: tooltip_content })}
-      >
+      <div class="pressure-slider" {@attach tooltip({ content: tooltip_content })}>
         <label class="pressure-label">
           <input
             type="text"

package/dist/convex-hull/StructurePopup.svelte

@@ -3,7 +3,7 @@
   import { get_electro_neg_formula } from '../composition'
   import Icon from '../Icon.svelte'
   import { format_num } from '../labels'
-  import { DragControlTab } from '../overlays'
+  import { DragControlTab, GlassChip } from '../overlays'
   import { sanitize_formula } from '../sanitize'
   import { Structure } from '../structure'
   import type { StructurePopupContext, StructurePopupStats } from './types'
@@ -17,6 +17,8 @@
     width = 500,
     height = 400,
     onclose,
+    close_on_outside = true,
+    show_drag_handle = true,
     stats,
     top_left,
     children,
@@ -28,14 +30,17 @@
     width?: number
     height?: number
     onclose?: () => void
+    close_on_outside?: boolean
+    show_drag_handle?: boolean
     stats?: StructurePopupStats
     top_left?: Snippet<[StructurePopupContext]>
     children?: Snippet<[StructurePopupContext]>
     popup_div?: HTMLDivElement
   } = $props()
 
-  const formula_html = $derived.by(() =>
-    sanitize_formula(get_electro_neg_formula(stats?.formula ?? structure, true)))
+  const formula_html = $derived(
+    sanitize_formula(get_electro_neg_formula(stats?.formula ?? structure, true)),
+  )
   const context = $derived({ structure, stats, formula_html })
 </script>
 
@@ -48,6 +53,7 @@
 <svelte:window
   onkeydown={(event) => event.key === `Escape` && onclose?.()}
   onmousedown={(event) => {
+    if (!close_on_outside) return
     if (!popup_div || !(event.target instanceof Node)) return
     if (!popup_div.contains(event.target)) onclose?.()
   }}
@@ -58,34 +64,36 @@
     handle_selector: `.drag-handle`,
   })}
   {...rest}
-  class="structure-popup {place_right ? `right` : `left`} {rest.class ?? ``}"
+  class={[`structure-popup`, place_right ? `right` : `left`, rest.class]}
   role="dialog"
   aria-modal="true"
   tabindex="-1"
   bind:this={popup_div}
 >
-  <DragControlTab />
+  {#if show_drag_handle}
+    <DragControlTab />
+  {/if}
   <div class="structure-popup-content">
     {#if top_left || stats}
-      <div class="structure-stats">
+      <GlassChip class="structure-stats">
         {#if top_left}
           {@render top_left(context)}
         {:else if stats}
           {#if stats.id}
-            ID = {stats.id}<br>
+            ID = {stats.id}<br />
           {/if}
           {#if formula_html}
-            {@html formula_html}<br>
+            {@html formula_html}<br />
           {/if}
           {#if stats.e_above_hull != null}
-            E<sub>above hull</sub> = {format_num(stats.e_above_hull, `.3~`)} eV/atom<br>
+            E<sub>above hull</sub> = {format_num(stats.e_above_hull, `.3~`)} eV/atom<br />
           {/if}
           {#if stats.e_form != null}
             E<sub>form</sub> = {format_num(stats.e_form, `.3~`)}
             eV/atom
           {/if}
         {/if}
-      </div>
+      </GlassChip>
     {/if}
 
     <Structure
@@ -136,16 +144,4 @@
   .close-btn:hover {
     background: var(--pane-btn-bg-hover);
   }
-  .structure-stats {
-    position: absolute;
-    top: 10px;
-    left: 10px;
-    background: transparent;
-    backdrop-filter: blur(8px);
-    color: var(--text-color);
-    padding: 4px 8px;
-    border-radius: 6px;
-    font-size: 0.85em;
-    z-index: 2;
-  }
 </style>

package/dist/convex-hull/StructurePopup.svelte.d.ts

@@ -8,6 +8,8 @@ type $$ComponentProps = Omit<HTMLAttributes<HTMLDivElement>, 'children'> & {
     width?: number;
     height?: number;
     onclose?: () => void;
+    close_on_outside?: boolean;
+    show_drag_handle?: boolean;
     stats?: StructurePopupStats;
     top_left?: Snippet<[StructurePopupContext]>;
     children?: Snippet<[StructurePopupContext]>;

package/dist/convex-hull/TemperatureSlider.svelte

@@ -16,15 +16,11 @@
   let last_update_time = 0
   const THROTTLE_MS = 100
 
-  const temp_index = $derived(
-    Math.max(0, available_temperatures.indexOf(temperature)),
-  )
+  const temp_index = $derived(Math.max(0, available_temperatures.indexOf(temperature)))
   const display_index = $derived(preview_index ?? temp_index)
   const display_temp = $derived(available_temperatures[display_index] ?? temperature)
 
-  function handle_slider_input(
-    event: Event & { currentTarget: HTMLInputElement },
-  ): void {
+  function handle_slider_input(event: Event & { currentTarget: HTMLInputElement }): void {
     const new_index = Number(event.currentTarget.value)
     preview_index = new_index
     // Throttle parent updates during drag to prevent scene flashing
@@ -35,9 +31,7 @@
     }
   }
 
-  function handle_slider_end(
-    event: Event & { currentTarget: HTMLInputElement },
-  ): void {
+  function handle_slider_end(event: Event & { currentTarget: HTMLInputElement }): void {
     const new_temp = available_temperatures[Number(event.currentTarget.value)]
     if (new_temp !== undefined) temperature = new_temp
     preview_index = null
@@ -53,7 +47,7 @@
 
 <div
   {...rest}
-  class="temperature-slider {rest.class ?? ``}"
+  class={[`temperature-slider`, rest.class]}
   {@attach tooltip({ content: `Temperature for G(T) free energies` })}
 >
   <label class="temp-label">

package/dist/convex-hull/canvas-interactions.svelte.js

@@ -123,7 +123,8 @@ export function create_canvas_interactions(inputs) {
     };
     const handle_wheel = (event) => {
         event.preventDefault();
-        inputs.set_zoom(Math.max(zoom_min, Math.min(zoom_max, inputs.zoom() * (event.deltaY > 0 ? 0.98 : 1.02))));
+        const zoomed = inputs.zoom() * (event.deltaY > 0 ? 0.98 : 1.02);
+        inputs.set_zoom(Math.max(zoom_min, Math.min(zoom_max, zoomed)));
     };
     const handle_hover = (event) => {
         if (is_dragging)

package/dist/convex-hull/gas-thermodynamics.js

@@ -24,47 +24,23 @@ export const GAS_STOICHIOMETRY = {
     CO2: { C: 1, O: 2 },
     H2O: { H: 2, O: 1 },
 };
-// Default T*S data for common gases (in eV/molecule)
+// Default Thermodynamic Data (abstracted - users can provide their own)
+// Temperature grid (K) shared by all tabulated T*S data below
+// oxfmt-ignore
+const TS_TEMPERATURES = [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000];
+// Default T*S values (eV/molecule) at TS_TEMPERATURES, interpolated between grid points.
 // Source: Barin Thermochemical Tables and NBS Thermochemical Tables
 // Data compiled to match PIRO (https://github.com/GENESIS-EFRC/piro)
-// Note: These values are T*S in eV/molecule
+// F2 not in Barin/NBS tables used by PIRO - approximated from similar homonuclear diatomics (O2, N2)
 // oxfmt-ignore
 const DEFAULT_TS_DATA = {
-    O2: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.317, 0.3192, 0.4433, 0.5718, 0.7041, 0.8396, 0.9781, 1.119, 1.2623, 1.4075, 1.5547, 1.7036, 1.8541, 2.006, 2.1594, 2.3141, 2.47, 2.6271, 2.7854],
-    },
-    H2: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.2019, 0.2034, 0.2886, 0.3776, 0.4697, 0.5645, 0.6614, 0.7605, 0.8614, 0.964, 1.0683, 1.1741, 1.2815, 1.3902, 1.5003, 1.6116, 1.7242, 1.838, 1.9528],
-    },
-    N2: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.2959, 0.2981, 0.4149, 0.5356, 0.6596, 0.7866, 0.9161, 1.0481, 1.1822, 1.3184, 1.4563, 1.596, 1.7372, 1.8799, 2.0239, 2.1693, 2.3158, 2.4634, 2.6122],
-    },
-    CO: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.3054, 0.3076, 0.4275, 0.5515, 0.6788, 0.8092, 0.9423, 1.0778, 1.2155, 1.3552, 1.4967, 1.64, 1.7848, 1.9311, 2.0788, 2.2277, 2.3779, 2.5291, 2.6815],
-    },
-    CO2: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.2202, 0.2218, 0.3113, 0.4057, 0.5042, 0.6064, 0.7116, 0.8197, 0.9303, 1.0432, 1.1582, 1.2751, 1.3938, 1.5141, 1.636, 1.7593, 1.8839, 2.0098, 2.1369],
-    },
-    H2O: {
-        temperatures: [0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800, 1900, 2000],
-        values: [0, 0.1946, 0.1961, 0.2749, 0.357, 0.4419, 0.5293, 0.6189, 0.7107, 0.8045, 0.9001, 0.9975, 1.0966, 1.1972, 1.2994, 1.403, 1.5079, 1.6142, 1.7216, 1.8303],
-    },
-    F2: {
-        // F2 not in Barin/NBS tables used by PIRO - approximated from similar homonuclear diatomics (O2, N2)
-        temperatures: [
-            0, 298, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600,
-            1700, 1800, 1900, 2000,
-        ],
-        values: [
-            0, 0.31, 0.312, 0.435, 0.56, 0.69, 0.82, 0.96, 1.1, 1.24, 1.38, 1.53, 1.68, 1.83,
-            1.98, 2.13, 2.29, 2.45, 2.61, 2.77,
-        ],
-    },
+    O2: [0, 0.317, 0.3192, 0.4433, 0.5718, 0.7041, 0.8396, 0.9781, 1.119, 1.2623, 1.4075, 1.5547, 1.7036, 1.8541, 2.006, 2.1594, 2.3141, 2.47, 2.6271, 2.7854],
+    H2: [0, 0.2019, 0.2034, 0.2886, 0.3776, 0.4697, 0.5645, 0.6614, 0.7605, 0.8614, 0.964, 1.0683, 1.1741, 1.2815, 1.3902, 1.5003, 1.6116, 1.7242, 1.838, 1.9528],
+    N2: [0, 0.2959, 0.2981, 0.4149, 0.5356, 0.6596, 0.7866, 0.9161, 1.0481, 1.1822, 1.3184, 1.4563, 1.596, 1.7372, 1.8799, 2.0239, 2.1693, 2.3158, 2.4634, 2.6122],
+    CO: [0, 0.3054, 0.3076, 0.4275, 0.5515, 0.6788, 0.8092, 0.9423, 1.0778, 1.2155, 1.3552, 1.4967, 1.64, 1.7848, 1.9311, 2.0788, 2.2277, 2.3779, 2.5291, 2.6815],
+    CO2: [0, 0.2202, 0.2218, 0.3113, 0.4057, 0.5042, 0.6064, 0.7116, 0.8197, 0.9303, 1.0432, 1.1582, 1.2751, 1.3938, 1.5141, 1.636, 1.7593, 1.8839, 2.0098, 2.1369],
+    H2O: [0, 0.1946, 0.1961, 0.2749, 0.357, 0.4419, 0.5293, 0.6189, 0.7107, 0.8045, 0.9001, 0.9975, 1.0966, 1.1972, 1.2994, 1.403, 1.5079, 1.6142, 1.7216, 1.8303],
+    F2: [0, 0.31, 0.312, 0.435, 0.56, 0.69, 0.82, 0.96, 1.1, 1.24, 1.38, 1.53, 1.68, 1.83, 1.98, 2.13, 2.29, 2.45, 2.61, 2.77],
 };
 // Formation enthalpies H_f at 0K in eV/molecule
 // These are the reference energies for formation from elements
@@ -76,27 +52,19 @@ const DEFAULT_ENTHALPY = {
     H2O: -0.82547,
     // O2, N2, H2, F2 are reference states with H_f = 0
 };
-// Interpolation Helpers
-// Linearly interpolate T*S value at given temperature
-function interpolate_ts(data, T) {
-    const { temperatures, values } = data;
-    // Clamp to valid range
-    if (T <= temperatures[0])
+// Linearly interpolate T*S value at given temperature (clamped to the tabulated range)
+function interpolate_ts(values, T) {
+    const temps = TS_TEMPERATURES;
+    if (T <= temps[0])
         return values[0];
-    if (T >= temperatures[temperatures.length - 1]) {
+    if (T >= temps[temps.length - 1])
         return values[values.length - 1];
-    }
     // Find bracketing indices
     let idx = 0;
-    while (idx < temperatures.length - 1 && temperatures[idx + 1] < T)
+    while (idx < temps.length - 1 && temps[idx + 1] < T)
         idx++;
-    const T_low = temperatures[idx];
-    const T_high = temperatures[idx + 1];
-    const v_low = values[idx];
-    const v_high = values[idx + 1];
-    // Linear interpolation
-    const fraction = (T - T_low) / (T_high - T_low);
-    return v_low + fraction * (v_high - v_low);
+    const fraction = (T - temps[idx]) / (temps[idx + 1] - temps[idx]);
+    return values[idx] + fraction * (values[idx + 1] - values[idx]);
 }
 // Default Provider Implementation
 // Create the default gas thermodynamics provider using built-in data

package/dist/convex-hull/helpers.d.ts

@@ -3,12 +3,11 @@ import type { EnergyModeInfo } from './';
 import type { ElementSymbol } from '../element';
 import type { AnyStructure } from '../structure';
 import type { ConvexHullConfig, EntryCategoryConfig, GasAnalysis, GasThermodynamicsConfig, HighlightStyle, MarkerSymbol, PhaseData } from './types';
-import { DEFAULT_GAS_TEMP } from './types';
-export { DEFAULT_GAS_TEMP };
+export { DEFAULT_GAS_TEMP } from './types';
 export declare const HULL_STABILITY_TOL = 0.000001;
-export declare function compute_hull_stability(raw_distance: number, exclude_from_hull?: boolean, tol?: number): {
-    e_above_hull: number;
-    is_stable: boolean;
+export declare function compute_hull_stability(raw_distance: number | null | undefined, exclude_from_hull?: boolean, tol?: number): {
+    e_above_hull: number | undefined;
+    is_stable: boolean | undefined;
 };
 type StabilityEntry = {
     is_stable?: boolean;
@@ -17,8 +16,11 @@ type StabilityEntry = {
 export declare const extract_structure_from_entry: (entries: PhaseData[], entry: {
     entry_id?: string;
 }) => AnyStructure | null;
+export declare const array_min: (values: readonly number[]) => number;
+export declare const array_max: (values: readonly number[]) => number;
 export declare const hull_distance_range: (entries: PhaseData[]) => [number, number];
 export declare const entry_is_stable: (entry: StabilityEntry, tol?: number) => boolean;
+export declare const entry_within_hull_dist: (entry: StabilityEntry, max_dist: number) => boolean;
 export declare const is_on_hull: (entry: PhaseData, tol?: number) => boolean;
 export declare const get_arity: (entry: PhaseData) => number;
 export declare const is_unary_entry: (entry: PhaseData) => boolean;
@@ -142,8 +144,4 @@ export declare function get_gas_corrected_entries(entries: PhaseData[], gas_conf
     analysis: GasAnalysis;
     merged_config: GasThermodynamicsConfig | undefined;
 };
-export declare function get_entry_label(entry: {
-    reduced_formula?: string;
-    name?: string;
-    composition: Record<string, number>;
-}, elements?: ElementSymbol[]): string;
+export declare function get_entry_label(entry: Pick<PhaseData, `reduced_formula` | `name` | `composition`>, elements?: ElementSymbol[]): string;

package/dist/convex-hull/helpers.js

@@ -3,14 +3,19 @@ import { ELEM_SYMBOL_TO_NAME } from '../composition';
 import { format_fractional, format_num, symbol_map } from '../labels';
 import { scaleSequential } from 'd3-scale';
 import { symbol } from 'd3-shape';
-import { analyze_gas_data as _analyze_gas_data, apply_gas_corrections as _apply_gas_corrections, } from './gas-thermodynamics';
-import { DEFAULT_GAS_TEMP, MAGNETIC_ORDERING_CATEGORY } from './types';
-export { DEFAULT_GAS_TEMP };
+import { analyze_gas_data, apply_gas_corrections } from './gas-thermodynamics';
+import { MAGNETIC_ORDERING_CATEGORY } from './types';
+export { DEFAULT_GAS_TEMP } from './types';
 // Tolerance for classifying a phase as on the convex hull (eV/atom)
 export const HULL_STABILITY_TOL = 1e-6;
 // Clamp raw hull distance and compute stability for a single entry.
 // Excluded entries keep their raw (possibly negative) distance and are never stable.
 export function compute_hull_stability(raw_distance, exclude_from_hull, tol = HULL_STABILITY_TOL) {
+    // unknown distance (degenerate hull / point outside hull projection / missing energy):
+    // not 0/stable — leave both undefined so it isn't mislabeled on-hull
+    if (raw_distance == null || !Number.isFinite(raw_distance)) {
+        return { e_above_hull: undefined, is_stable: undefined };
+    }
     if (exclude_from_hull)
         return { e_above_hull: raw_distance, is_stable: false };
     const e_above_hull = Math.abs(raw_distance) < tol ? 0 : Math.max(0, raw_distance);
@@ -24,15 +29,23 @@ export const extract_structure_from_entry = (entries, entry) => {
     const orig_entry = entries.find((ent) => ent.entry_id === entry.entry_id);
     return orig_entry?.structure || null;
 };
-// [min, max] energy above hull across entries, for ColorBar ranges (max floored at 0.1)
+// Loop-based min/max — Math.min/max(...arr) blows the stack on large (>~100k) arrays
+export const array_min = (values) => values.reduce((min, val) => (val < min ? val : min), Infinity);
+export const array_max = (values) => values.reduce((max, val) => (val > max ? val : max), -Infinity);
+// [min, max] energy above hull across entries, for ColorBar ranges (max floored at 0.1).
+// Filter to finite values: NaN/undefined distances would otherwise produce a broken range.
 export const hull_distance_range = (entries) => {
     const dists = entries
         .map((entry) => entry.e_above_hull)
-        .filter((val) => typeof val === `number`);
-    return dists.length > 0 ? [Math.min(...dists), Math.max(...dists, 0.1)] : [0, 0.1];
+        .filter((val) => typeof val === `number` && Number.isFinite(val));
+    return dists.length > 0 ? [array_min(dists), Math.max(array_max(dists), 0.1)] : [0, 0.1];
 };
 export const entry_is_stable = (entry, tol = HULL_STABILITY_TOL) => entry.is_stable === true ||
     (entry.is_stable !== false && Math.abs(entry.e_above_hull ?? Infinity) <= tol);
+// Whether to plot an entry at a given max hull distance: stable, or a finite distance
+// within max_dist. Unknown distance (undefined) is excluded, not treated as 0/stable.
+export const entry_within_hull_dist = (entry, max_dist) => entry_is_stable(entry) ||
+    (typeof entry.e_above_hull === `number` && entry.e_above_hull <= max_dist);
 // Check if entry is on the convex hull (stable or e_above_hull ≈ 0)
 export const is_on_hull = (entry, tol = HULL_STABILITY_TOL) => !entry.exclude_from_hull && entry_is_stable(entry, tol);
 export const get_arity = (entry) => Object.values(entry.composition).filter((count) => count > 0).length;
@@ -211,15 +224,9 @@ export function build_entry_tooltip_text(entry, category = MAGNETIC_ORDERING_CAT
         ? `${elem_symbol}${elem_name ? ` (${elem_name})` : ``}\n`
         : `${entry.name ?? entry.reduced_formula ?? ``}\n`;
     if (!is_element) {
-        const total = Object.values(entry.composition).reduce((sum, amt) => sum + amt, 0);
-        if (total > 0) {
-            const fractions = Object.entries(entry.composition)
-                .filter(([, amt]) => amt > 0)
-                .map(([el, amt]) => `${el}: ${format_fractional(amt / total)}`);
-            if (fractions.length > 1) {
-                text += `Composition: ${fractions.join(`, `)}\n`;
-            }
-        }
+        const fractions = Object.entries(get_fractional_composition(entry.composition)).map(([elem, frac]) => `${elem}: ${format_fractional(frac)}`);
+        if (fractions.length > 1)
+            text += `Composition: ${fractions.join(`, `)}\n`;
     }
     if (entry.e_above_hull !== undefined) {
         const e_hull_str = format_num(entry.e_above_hull, `.3~`);
@@ -283,28 +290,22 @@ energy_source_mode) {
         for (const el of Object.keys(entry.composition))
             elements_in_entries.add(el);
     }
-    let can_compute_e_form = true;
-    for (const el of elements_in_entries) {
-        if (!unary_refs[el]) {
-            can_compute_e_form = false;
-            break;
-        }
-    }
-    const can_compute_hull = can_compute_e_form;
+    const can_compute_e_form = [...elements_in_entries].every((el) => el in unary_refs);
     // Resolve mode to avoid inconsistent states:
     // - If full precomputed available, honor user toggle
-    // - Else if we can compute both, use on-the-fly automatically
+    // - Else if we can compute, use on-the-fly automatically
     // - Else fall back to precomputed (best-effort)
     const energy_mode = has_precomputed_e_form && has_precomputed_hull
         ? energy_source_mode
-        : can_compute_e_form && can_compute_hull
+        : can_compute_e_form
             ? `on-the-fly`
             : `precomputed`;
     return {
         has_precomputed_e_form,
         has_precomputed_hull,
         can_compute_e_form,
-        can_compute_hull,
+        // hull needs the same unary references as e_form, so the two always agree
+        can_compute_hull: can_compute_e_form,
         energy_mode,
         unary_refs,
     };
@@ -752,8 +753,7 @@ export function filter_entries_at_temperature(entries, T, options = {}) {
                 return [{ ...entry, energy, energy_per_atom: energy }];
             }
         }
-        // Exclude entry (has temp data but can't get energy at T)
-        return [];
+        return []; // Exclude entry (has temp data but can't get energy at T)
     });
 }
 // Get gas-corrected entries in one call (consolidates analysis + correction)
@@ -762,29 +762,23 @@ export function filter_entries_at_temperature(entries, T, options = {}) {
 // if no gas config or no relevant gases.
 export function get_gas_corrected_entries(entries, gas_config, gas_pressures, temperature) {
     if (!gas_config?.enabled_gases?.length) {
-        return {
-            entries,
-            analysis: {
-                has_gas_dependent_elements: false,
-                gas_elements: [],
-                relevant_gases: [],
-            },
-            merged_config: undefined,
+        const analysis = {
+            has_gas_dependent_elements: false,
+            gas_elements: [],
+            relevant_gases: [],
         };
+        return { entries, analysis, merged_config: undefined };
     }
     const merged_config = {
         ...gas_config,
         pressures: { ...gas_config.pressures, ...gas_pressures },
     };
-    const analysis = _analyze_gas_data(entries, merged_config);
+    const analysis = analyze_gas_data(entries, merged_config);
     if (!analysis.has_gas_dependent_elements) {
         return { entries, analysis, merged_config };
     }
-    return {
-        entries: _apply_gas_corrections(entries, merged_config, temperature),
-        analysis,
-        merged_config,
-    };
+    const corr_entries = apply_gas_corrections(entries, merged_config, temperature);
+    return { entries: corr_entries, analysis, merged_config };
 }
 // Derive a display label for a convex hull entry, falling back to composition
 // when reduced_formula and name are both missing.
@@ -793,7 +787,7 @@ export function get_entry_label(entry, elements) {
         return entry.reduced_formula;
     if (entry.name)
         return entry.name;
-    let pairs = Object.entries(entry.composition).filter(([, amt]) => amt > 0);
+    let pairs = Object.entries(entry.composition).filter(([, amt]) => (amt ?? 0) > 0);
     if (elements) {
         pairs = pairs.sort(([el1], [el2]) => elements.indexOf(el1) - elements.indexOf(el2));
     }

package/dist/convex-hull/hull-state.svelte.d.ts

@@ -36,7 +36,7 @@ export declare function create_hull_data_pipeline<Entry extends PhaseData>(input
     })[];
     readonly pd_data: import("./types").ProcessedPhaseData;
     readonly polymorph_stats_map: Map<string, helpers.PolymorphStats>;
-    readonly elements: ("S" | "K" | "B" | "H" | "He" | "Li" | "Be" | "C" | "N" | "O" | "F" | "Ne" | "Na" | "Mg" | "Al" | "Si" | "P" | "Cl" | "Ar" | "Ca" | "Sc" | "Ti" | "V" | "Cr" | "Mn" | "Fe" | "Co" | "Ni" | "Cu" | "Zn" | "Ga" | "Ge" | "As" | "Se" | "Br" | "Kr" | "Rb" | "Sr" | "Y" | "Zr" | "Nb" | "Mo" | "Tc" | "Ru" | "Rh" | "Pd" | "Ag" | "Cd" | "In" | "Sn" | "Sb" | "Te" | "I" | "Xe" | "Cs" | "Ba" | "La" | "Ce" | "Pr" | "Nd" | "Pm" | "Sm" | "Eu" | "Gd" | "Tb" | "Dy" | "Ho" | "Er" | "Tm" | "Yb" | "Lu" | "Hf" | "Ta" | "W" | "Re" | "Os" | "Ir" | "Pt" | "Au" | "Hg" | "Tl" | "Pb" | "Bi" | "Po" | "At" | "Rn" | "Fr" | "Ra" | "Ac" | "Th" | "Pa" | "U" | "Np" | "Pu" | "Am" | "Cm" | "Bk" | "Cf" | "Es" | "Fm" | "Md" | "No" | "Lr" | "Rf" | "Db" | "Sg" | "Bh" | "Hs" | "Mt" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og")[];
+    readonly elements: ("Ac" | "Ag" | "Al" | "Am" | "Ar" | "As" | "At" | "Au" | "B" | "Ba" | "Be" | "Bh" | "Bi" | "Bk" | "Br" | "C" | "Ca" | "Cd" | "Ce" | "Cf" | "Cl" | "Cm" | "Co" | "Cr" | "Cs" | "Cu" | "Db" | "Dy" | "Er" | "Es" | "Eu" | "F" | "Fe" | "Fm" | "Fr" | "Ga" | "Gd" | "Ge" | "H" | "He" | "Hf" | "Hg" | "Ho" | "Hs" | "I" | "In" | "Ir" | "K" | "Kr" | "La" | "Li" | "Lr" | "Lu" | "Md" | "Mg" | "Mn" | "Mo" | "Mt" | "N" | "Na" | "Nb" | "Nd" | "Ne" | "Ni" | "No" | "Np" | "O" | "Os" | "P" | "Pa" | "Pb" | "Pd" | "Pm" | "Po" | "Pr" | "Pt" | "Pu" | "Ra" | "Rb" | "Re" | "Rf" | "Rh" | "Rn" | "Ru" | "S" | "Sb" | "Sc" | "Se" | "Sg" | "Si" | "Sm" | "Sn" | "Sr" | "Ta" | "Tb" | "Tc" | "Te" | "Th" | "Ti" | "Tl" | "Tm" | "U" | "V" | "W" | "Xe" | "Y" | "Yb" | "Zn" | "Zr" | "Ds" | "Rg" | "Cn" | "Nh" | "Fl" | "Mc" | "Lv" | "Ts" | "Og")[];
     readonly max_hull_dist_in_data: number;
     readonly auto_default_threshold: number;
     readonly plot_entries: Entry[];