Draw molecular orbital and energy pathway diagrams: a package inspired by the LaTeX modiagram package by Clemens Niederberger plus additional features for plotting energy pathway diagrams.
Requires @preview/cetz:0.4.2 and "@preview/zero:0.6.1".
Quick start
#import "@preview/modiagram:0.1.1" as mo
#figure({
import mo: *
modiagram(
ao(name: "1s-L", x: -1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "1s-R", x: 1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "S", x: 0, energy: -0.5, electrons: "pair", label: $sigma$),
ao(name: "S*", x: 0, energy: 0.5, electrons: "", label: $sigma^*$),
connect("1s-L & S", "1s-R & S", "1s-L & S*", "1s-R & S*"),
energy-axis(title: [Energy]),
)
})
Import styles
The recommended method for importing is to use an alias: this prevents certain functions in modiagram (particularly those from cetz) from overwriting the standard Typst functions (such as the grid function).
// Recommended — through an alias
#import "@preview/modiagram:0.1.1" as mo
#figure({
import mo: *
modiagram(
ao(name: "test", x: 0, energy: 0, electrons: "pair", label: $1s$),
)
})
// Named module — explicit prefix
#import "@preview/modiagram:0.1.1" as mo
#figure(
mo.modiagram(
ao(name: "test", x: 0, energy: 0, electrons: "pair", label: $1s$),
)
)
Reference
modiagram(...)
Renders the complete diagram. All elements are passed as positional arguments.
| Parameter | Type | Description |
|---|---|---|
... |
any | ao(), connect(), config(), energy-axis(), en-pathway(), legend(), raw(), cetz wrappers |
config |
dict | Diagram-level overrides — same keys as modiagram-setup() |
ao(...) — atomic / molecular orbital
Draws one orbital bar with optional electrons and label.
| Parameter | Default | Description |
|---|---|---|
name |
auto | String identifier used by connect() |
x |
0 |
Horizontal position (float = cm, or any Typst length) |
energy |
0 |
Vertical position (energy level) |
electrons |
"" |
Space-separated spin tokens: "up", "down", "pair" |
label |
none |
Content placed below the bar, e.g. $1s$ |
color |
black |
Base color for bar, electrons, and label |
bar-color |
auto |
Bar color only (overrides color) |
el-color |
auto |
Electron arrow color (overrides color) |
label-color |
auto |
Label color (overrides color) |
style |
auto |
Per-orbital style (see Orbital styles below) |
label-size |
auto |
Font size for the label |
label-gap |
auto |
Gap between bar and label (cm) |
el-stroke-w |
auto |
Electron arrow stroke width |
bar-stroke-w |
auto |
Bar stroke width |
ao-width |
auto |
Bar width (cm) |
up-el-pos |
auto |
X offset from bar center for ↑ electron |
down-el-pos |
auto |
X offset from bar center for ↓ electron |
#figure({
import mo: *
modiagram(
ao(name: "sigma2s1", x: 1.00, energy: 0.00, electrons: "pair", label: $sigma_(2s)$),
ao(name: "2s1", x: 0.00, energy: 0.50, electrons: "pair", label: $2s$, bar-stroke-w: 1pt, bar-color: purple, label-color: black),
ao(name: "2s2", x: 2.00, energy: 0.50, electrons: "pair", label: $2s$, el-stroke-w: .8pt, el-color: purple),
ao(name: "sigma2s2", x: 1.00, energy: 1.00, electrons: "pair", label: $sigma_(2s)^*$),
ao(name: "s2pz", x: 1.00, energy: 2.00, electrons: "pair", label: $sigma_(2p_z)$, ao-width: 0.5),
ao(name: "π1", x: 0.75, energy: 3.00, electrons: "pair", label: $pi_(2p_x)$, color: red, label-size: 6pt, label-gap: 0.2cm),
ao(name: "π2", x: 1.25, energy: 3.00, electrons: "pair", label: $pi_(2p_y)$, color: red, label-size: 6pt, label-gap: 0.2cm),
ao(name: "π3", x: 0.75, energy: 4.00, electrons: "up", label: $pi_(2p_x)^*$, el-color: blue),
ao(name: "π4", x: 1.25, energy: 4.00, electrons: "up", label: $pi_(2p_y)^*$, el-color: blue),
ao(name: "S2pz", x: 1.00, energy: 5.00, electrons: "", label: $sigma_(2p_z)^*$, label-color: purple, ao-width: 0.5),
ao(name: "lp1", x: +0.00, energy: 3.50, electrons: "up", label: $2p_z$, up-el-pos: 2.5pt, el-color: green),
ao(name: "lp2", x: -0.50, energy: 3.50, electrons: "up", label: $2p_y$, up-el-pos: 0pt),
ao(name: "lp3", x: -1.00, energy: 3.50, electrons: "pair", label: $2p_x$),
ao(name: "rp1", x: +2.00, energy: 3.5, electrons: "pair", label: $2p_x$),
ao(name: "rp2", x: +2.50, energy: 3.5, electrons: "up", label: $2p_y$),
ao(name: "rp3", x: +3.00, energy: 3.5, electrons: "up", label: $2p_z$),
)
})
This is an (exaggerated) example of how all these settings can be used to represent atomic orbitals.
connect(...) — connection lines
Draws lines between pairs of orbitals.
connect("1s-L & S", "1s-R & S", style: "dashed", color: blue)
| Parameter | Default | Description |
|---|---|---|
..pairs |
— | One or more "nameA & nameB" strings |
style |
auto |
Line style (see Connection styles) |
color |
auto |
Line color |
thickness |
auto |
Stroke width |
gap |
auto |
Dot/dash spacing |
dash-length |
auto |
Dash segment length |
| Building on the previous example, it is possible to pair orbitals using their “name” identifiers. |
#figure({
import mo: *
modiagram(
ao(name: "sigma2s1", x: 1.00, energy: 0.00, electrons: "pair", label: $sigma_(2s)$),
ao(name: "2s1", x: 0.00, energy: 0.50, electrons: "pair", label: $2s$, bar-stroke-w: 1pt, bar-color: purple, label-color: black),
ao(name: "2s2", x: 2.00, energy: 0.50, electrons: "pair", label: $2s$, el-stroke-w: .8pt, el-color: purple),
ao(name: "sigma2s2", x: 1.00, energy: 1.00, electrons: "pair", label: $sigma_(2s)^*$),
connect("2s1 & sigma2s1", "sigma2s1 & 2s2", style: "gray"),
connect("2s1 & sigma2s2", "sigma2s2 & 2s2", style: "solid", color: olive),
ao(name: "s2pz", x: 1.00, energy: 2.00, electrons: "pair", label: $sigma_(2p_z)$, ao-width: 0.5),
ao(name: "π1", x: 0.75, energy: 3.00, electrons: "pair", label: $pi_(2p_x)$, color: red, label-size: 6pt, label-gap: 0.2cm),
ao(name: "π2", x: 1.25, energy: 3.00, electrons: "pair", label: $pi_(2p_y)$, color: red, label-size: 6pt, label-gap: 0.2cm),
ao(name: "π3", x: 0.75, energy: 4.00, electrons: "up", label: $pi_(2p_x)^*$, el-color: blue),
ao(name: "π4", x: 1.25, energy: 4.00, electrons: "up", label: $pi_(2p_y)^*$, el-color: blue),
ao(name: "S2pz", x: 1.00, energy: 5.00, electrons: "", label: $sigma_(2p_z)^*$, label-color: purple, ao-width: 0.5),
ao(name: "lp1", x: +0.00, energy: 3.50, electrons: "up", label: $2p_z$, up-el-pos: 2.5pt, el-color: green),
ao(name: "lp2", x: -0.50, energy: 3.50, electrons: "up", label: $2p_y$, up-el-pos: 0pt),
ao(name: "lp3", x: -1.00, energy: 3.50, electrons: "pair", label: $2p_x$),
ao(name: "rp1", x: +2.00, energy: 3.5, electrons: "pair", label: $2p_x$),
ao(name: "rp2", x: +2.50, energy: 3.5, electrons: "up", label: $2p_y$),
ao(name: "rp3", x: +3.00, energy: 3.5, electrons: "up", label: $2p_z$),
connect("rp3 & rp2","rp2 & rp1"),
connect("lp3 & lp2", "lp2 & lp1"),
connect("lp1 & π1", "π1 & π2", "π2 & rp1", color: red, style: "dashed", dash-length: 0.5mm),
connect("lp1 & π3", "π3 & π4", "π4 & rp1"),
connect("lp1 & S2pz", "S2pz & rp1"),
connect("lp1 & s2pz", "s2pz & rp1"),
)
})
connect-label(...) — label along a connection
Places content along the line between two orbitals.
connect-label("a", "σ", $Delta E$, ratio: 50%, pad: 0.15, anchor: "south")
| Parameter | Default | Description |
|---|---|---|
a, b |
— | Orbital names (must match a connect() pair) |
body |
— | Any Typst content |
ratio |
50% |
Position along the line |
pad |
0 |
Perpendicular offset (positive = above) |
size |
auto |
Font size (scales text and math) |
| Useful for quickly adding annotations to the connecting lines between orbitals. For example: |
#figure({
import mo: *
modiagram(
ao(name: "1s-L", x: -1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "1s-R", x: 1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "S", x: 0, energy: -0.5, electrons: "pair", label: $sigma$),
ao(name: "S*", x: 0, energy: 0.5, electrons: "", label: $sigma^*$),
connect("1s-L & S", "1s-R & S", "1s-L & S*", "1s-R & S*"),
connect-label("S*", "1s-R", [Higher en.], size: 5pt, pad: 0.1, ratio: 30%),
connect-label("1s-L", "S*", [Higher en.], size: 5pt, pad: 0.1, ratio: 70%),
connect-label("1s-L", "S", [Lower en.], size: 5pt, pad: 0.1),
connect-label("S", "1s-R", [Lower en.], size: 5pt, pad: 0.1),
)
})
energy-axis(...) — energy arrow
Draws a vertical (or horizontal) energy arrow at the left of the diagram.
energy-axis(title: "Energy", pad: 0.7cm, style: "horizontal")
| Parameter | Default | Description |
|---|---|---|
title |
none |
Content near the arrowhead |
pad |
0.5 |
Gap from leftmost orbital edge (cm) |
style |
"vertical" |
"vertical" or "horizontal" |
| Example of use: |
#figure({
import mo: *
modiagram(
ao(name: "1s-L", x: -1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "1s-R", x: 1, energy: 0, electrons: "pair", label: $1s$),
ao(name: "S", x: 0, energy: -0.5, electrons: "pair", label: $sigma$),
ao(name: "S*", x: 0, energy: 0.5, electrons: "", label: $sigma^*$),
connect("1s-L & S", "1s-R & S", "1s-L & S*", "1s-R & S*"),
energy-axis(title: [Energy], style: "horizontal", pad: 0.7),
)
})
x-axis(title, padding, style)
Draws a horizontal axis below the diagram. When used together with energy-axis(), the two axes share an origin corner automatically.
| Parameter | Type | Default | Description |
|---|---|---|---|
title |
content |
none |
Label near the arrowhead |
pad |
float or length |
0.5 |
Vertical gap from the lowest orbital (cm) |
style |
str |
"below" |
"below" or "above" (label position relative to arrow) |
#figure({
import mo: *
modiagram(
ao(name: "1", x: 0, energy: 0, electrons: "pair"),
ao(name: "2", x: 1, energy: 0.3, electrons: "up"),
ao(name: "3", x: 2, energy: 0.8, electrons: ""),
energy-axis(title: [Energy]),
x-axis(title: [Reaction coordinate]),
)
})
config(...) — inline diagram override
Applies settings to all subsequent elements within the same modiagram() call. Pass auto to reset a key to the diagram default.
modiagram(
config(color: red, style: "square"),
ao(...), // red, square
config(color: black), // reset color
ao(...), // black, square
)
Accepted keys: color, bar-color, el-color, label-color, style, label-size, label-gap, el-stroke-w, bar-stroke-w, ao-width, conn-style, up-el-pos, down-el-pos, x-scale, energy-scale.
The x-scale and energy-scale functions are extremely useful: they allow you to scale ALL x and y coordinates without having to manually re-enter all the values. This also applies to CeTZ primitives inserted into modiagram. Here is an example.
#figure({
import mo: *
modiagram(
config(color: blue),
ao(name: "sigma2s1", x: 1.00, energy: 0.00, electrons: "pair", label: $sigma_(2s)$),
ao(name: "2s1", x: 0.00, energy: 0.50, electrons: "pair", label: $2s$),
ao(name: "2s2", x: 2.00, energy: 0.50, electrons: "pair", label: $2s$),
ao(name: "sigma2s2", x: 1.00, energy: 1.00, electrons: "pair", label: $sigma_(2s)^*$),
connect("2s1 & sigma2s1", "sigma2s1 & 2s2",),
connect("2s1 & sigma2s2", "sigma2s2 & 2s2",),
config(el-color: red, bar-color: olive, label-color: maroon, label-size: 6pt, label-gap: 6pt, energy-scale: 0.7, up-el-pos: -1.5pt, down-el-pos: 1.5pt),
ao(name: "s2pz", x: 1.00, energy: 2.00+1, electrons: "pair", label: $sigma_(2p_z)$),
ao(name: "π1", x: 0.75, energy: 3.00+1, electrons: "pair", label: $pi_(2p_x)$),
ao(name: "π2", x: 1.25, energy: 3.00+1, electrons: "pair", label: $pi_(2p_y)$),
ao(name: "π3", x: 0.75, energy: 4.00+1, electrons: "up", label: $pi_(2p_x)^*$),
ao(name: "π4", x: 1.25, energy: 4.00+1, electrons: "up", label: $pi_(2p_y)^*$),
ao(name: "S2pz", x: 1.00, energy: 5.00+1, electrons: "", label: $sigma_(2p_z)^*$),
ao(name: "lp1", x: +0.00, energy: 3.50+1, electrons: "up", label: $2p_z$),
ao(name: "lp2", x: -0.50, energy: 3.50+1, electrons: "up", label: $2p_y$),
ao(name: "lp3", x: -1.00, energy: 3.50+1, electrons: "pair", label: $2p_x$),
ao(name: "rp1", x: +2.00, energy: 3.5+1, electrons: "pair", label: $2p_x$),
ao(name: "rp2", x: +2.50, energy: 3.5+1, electrons: "up", label: $2p_y$),
ao(name: "rp3", x: +3.00, energy: 3.5+1, electrons: "up", label: $2p_z$),
connect("rp3 & rp2","rp2 & rp1"),
connect("lp3 & lp2", "lp2 & lp1"),
connect("lp1 & π1", "π1 & π2", "π2 & rp1"),
connect("lp1 & π3", "π3 & π4", "π4 & rp1"),
connect("lp1 & S2pz", "S2pz & rp1"),
connect("lp1 & s2pz", "s2pz & rp1"),
)
})
en-pathway(...) — evenly-spaced orbital sequence
Generates a sequence of orbitals at uniform horizontal spacing, connected by lines. Useful for energy level diagrams (reaction pathways).
en-pathway(0, 0.5, 1.0, skip, 1.5,
color: blue, labels: ($1s$, $2s$, $2p$, $3s$),
conn-style: "dashed", show-energies: true)
Use skip as an energy value to advance x without drawing an orbital.
| Parameter | Default | Description |
|---|---|---|
..energies |
— | Energy values (float, int, length, or numeric string), or skip |
color |
black |
Color for bars, electrons, labels, connections |
x-step |
1.2 |
Horizontal distance between orbitals (cm) |
style |
auto |
Orbital style |
conn-style |
"dashed" |
Connection style between adjacent orbitals (none to disable) |
labels |
none |
Array of content, one per orbital |
name-prefix |
"ep" |
Prefix for auto-generated orbital names |
x-start |
0 |
Starting x position |
show-energies |
false |
Show energy value above each orbital |
energy-format |
auto |
Function v => content for custom energy display |
energy-size |
auto |
Font size for energy labels |
bar-stroke-w |
1.5pt |
Stroke width for bars and electrons |
ao-width |
0.75 |
Bar width (cm) |
legend |
none |
Content label shown in the diagram legend; display options are set via legend() |
This feature is extremely useful for computational chemists who wish to represent energy pathways in a very straightforward manner. All you need to do is specify the energy values and labels. If you also specify the name, a unique identifier is assigned, allowing you to add content positioned relative to the energy bar.
#figure({
import mo: *
modiagram(
config(energy-scale: 0.3),
en-pathway(
-4, 4, -1, 2, -8,
labels: ([SM], [TS$alpha$-1], [Key], [TS$beta$-1], [P]),
show-energies: true,
name-prefix: "black"
),
en-pathway(
-1, 2, -5, 5, -4,
labels: ([SM], [$gamma$], [Int], [Ex], [`code`]),
color: olive,
name-prefix: "olive"
),
energy-axis(title: "E")
)
})
en-difference(...)
Draws a vertical double-headed arrow between two orbitals with an optional boxed ΔE label.
| Parameter | Type | Default | Description |
|---|---|---|---|
orb-a |
str |
— | First orbital name |
orb-b |
str |
— | Second orbital name |
body |
content or auto |
auto |
Label (auto computes |ΔE| from orbital energies) |
ratio |
ratio |
50% |
Label position along the arrow |
pad |
float/length |
0 |
Extra offset from the orbital right edge |
color |
color |
black |
Shared color |
line-color |
color or auto |
auto |
Arrow/line color only |
label-color |
color or auto |
auto |
Label color only |
show-label |
bool |
true |
Whether to show the ΔE label box |
thickness |
length |
0.5pt |
Stroke width |
size |
length or auto |
8pt |
Label font size |
title |
content |
none |
Secondary text inside the label box |
title-gap |
length |
0.4em |
Space between value and title |
It can be used with both ao() and en-pathway(); the key is to specify the correct orbitals. It is extremely useful for showing the energy difference between two orbitals.
#figure({
import mo: *
modiagram(
ao(name: "homo", x: 0, energy: -0.6, electrons: "pair", label: [HOMO]),
ao(name: "lumo", x: 0, energy: 0.6, electrons: "", label: [LUMO]),
en-difference("homo", "lumo", ratio: 50%, color: teal, title: [$Delta E_"gap"$]),
energy-axis(title: [Energy]),
)
})
ep-annotation(...)
Draws a double-headed span arrow with a centered label below the diagram, connecting two en-pathway orbitals.
| Parameter | Type | Default | Description |
|---|---|---|---|
from |
int or str |
— | Start orbital: index or full name |
to |
int or str |
— | End orbital: index or full name |
body |
content |
— | Label content |
name-prefix |
str |
"ep" |
Must match the en-pathway() prefix |
dy |
float/length |
0 |
Vertical offset (negative = further down) |
pad |
float/length |
0 |
Extra horizontal margin beyond orbital edges |
color |
color |
black |
Arrow and label color |
size |
length or auto |
auto |
Label font size |
#figure({
import mo: *
modiagram(
en-pathway(0, 0.5, 1.1, 1.7),
ep-annotation(0, 3, [Full pathway], dy: -0.5),
ep-annotation(1, 2, $Delta G$, color: red, size: 8pt),
)
})
legend(...) — legend box for en-pathway diagrams
Controls how the legend is displayed when one or more en-pathway() calls carry a legend: label. Pass legend() as any element inside modiagram(). All parameters are optional.
| Parameter | Default | Description |
|---|---|---|
pad |
0.35 |
Right-side clearance between the rightmost orbital and the legend block (canvas units or length). Increase this to move the legend clear of en-difference barriers. |
dx |
0 |
Additional x offset on top of pad (canvas units or length) |
dy |
0 |
y offset from the topmost orbital (canvas units or length) |
box |
false |
If true, wraps all entries in a white rounded box |
black-text |
false |
If true, renders every label in black; the colored sample lines are unaffected |
#figure({
import mo: *
modiagram(
config(energy-scale: 0.3),
en-pathway(
-4, 4, -1, 2, -8,
color: red,
labels: ([SM], [TS1], [Key], [TS2], [P]),
name-prefix: "red",
legend: [Pathway A],
),
en-pathway(
-1, 2, -5, 5, -4,
color: olive,
labels: ([SM], [Int1], [Int2], [Int3], [P]),
name-prefix: "olive",
legend: [Pathway B],
),
legend(pad: 0.5, box: true, black-text: true),
energy-axis(title: [E]),
)
})
Each en-pathway() contributes one row to the legend (a short colored line followed by its label). The legend() element controls the position and appearance of the whole block. Omitting legend() uses the defaults.
To push the legend past an en-difference barrier on the right, increase pad or use dx:
legend(pad: 1.5) // larger right clearance
legend(pad: 0.5, dx: 1) // fine-tune with an extra offset
raw(closure) — arbitrary cetz drawing
Executes raw cetz draw.* calls inside the diagram canvas.
raw((xs, ys, anchors) => {
let p = at("σ", anchors, edge: "right")
draw.content((p.at(0) + 0.2, p.at(1)), [bond], anchor: "west")
})
Closure signature: (xs, ys, anchors) => { ... }
xs,ys— active x-scale and energy-scaleanchors— dict of all orbital anchors; query withat()
A complex method for using CeTZ primitives within modiagram:
#figure({
import mo: *
modiagram(
config(energy-scale: 0.3),
en-pathway(
-4, 4, -1, 2, -8,
labels: ([SM], [TS$alpha$-1], [Key], [TS$beta$-1], [P]),
show-energies: true,
name-prefix: "black"
),
en-pathway(
-1, 2, -5, 5, -4,
labels: ([SM], [$gamma$], [Int], [Ex], [`code`]),
color: olive,
name-prefix: "olive"
),
energy-axis(title: "E"),
raw((xs, ys, anchors) => {
let p = at("black-3", anchors, edge: "right")
draw.content((p.at(0) + 0.2, p.at(1)), [#align(center, [BEST \ TS])], anchor: "west")
})
)
})
Position forms
All cetz wrappers accept these position forms:
| Form | Example | Description |
|---|---|---|
(x, y) |
(1.5, 0.3) |
Numeric tuple, scaled by x-scale / energy-scale |
"name" |
"σ" |
Center of the named orbital |
"name.edge" |
"σ.right" |
Named edge: left, right, top, bottom, center |
("a", ratio%, "b") |
("a", 50%, "b") |
Linear interpolation between two positions |
rel(dx, dy) |
rel(1, 0) |
Relative offset from the previous point |
Extra keyword arguments available on all wrappers: pad, dx, dy.
Orbital styles
| Style | Description | Default connection |
|---|---|---|
"plain" |
Horizontal line only (default) | dotted |
"square" |
Square box | solid |
"round" |
Square box with rounded corners | solid |
"circle" |
Circle with side extensions | solid |
"fancy" |
Rounded box with longer side extensions | dashed |
Connection styles
| Style | Appearance |
|---|---|
"dotted" |
Dotted line |
"dashed" |
Dashed line |
"solid" |
Solid line |
"gray" |
Solid gray line |
Global configuration
modiagram-setup(...) — set document-level defaults for all modiagram() calls:
#modiagram-setup(style: "square", scale: 1.2cm, label-size: 6pt)
en-pathway-setup(...) — set document-level defaults for all en-pathway() calls:
#en-pathway-setup(conn-style: "solid", show-energies: true, color: blue)
Helper functions
| Function | Description |
|---|---|
at(name, anchors, edge: "center") |
Resolve a named orbital to (x, y) — use inside raw() |
sp(pt, xs, ys) |
Manually scale a (x, y) pair — use inside raw() |
rel(dx, dy) |
Relative offset sentinel for multi-point wrappers |
skip |
Skip sentinel for en-pathway() |
Cetz wrappers
All standard cetz primitives are available as first-class diagram elements with automatic position resolution and rel() support:
line · content · circle · rect · arc · grid · bezier · catmull · hobby · mark · merge-path · set-style · on-layer · group · hide · intersections · copy-anchors
Collision-free aliases (for star imports): mo-line, mo-circle, mo-rect, mo-arc, mo-grid, mo-content.
Priority chain
Settings are resolved in this order (first match wins):
per-element parameter
→ config() inline override
→ modiagram(config:) dict
→ modiagram-setup() global
→ built-in defaults
Complete example with CeTZ functions
#figure({
import mo: *
modiagram(
config(energy-scale: 0.3),
line("olive-2", rel(0.9,3), stroke: 0.5pt+blue, mark:(end: ">>", fill: blue, scale: 0.5)),
circle("olive-2", radius: 0.6, stroke: 0.5pt+blue, fill: yellow.lighten(80%)),
content("olive-2", dx: 1.7, dy: 1.1, text(fill: blue)[example\ of content]),
content("red-1.right", pad: 0.6, )[#align(center)[#text(size: 7pt)[Another\ way to\ include\ content]]],
content("red-1.left", pad: 0.6)[#image("../images/Caffeine_structure.svg", width: 1.3cm)],
legend(pad: 3, box: true),
en-pathway(
-4, 4, -1, 2, -8,
labels: ([SM], [TS$alpha$-1], [Key], [TS$beta$-1], [P]),
show-energies: true,
color: red,
name-prefix: "red",
legend: [Triplet state]
),
en-pathway(
-1, 2, -5, 5.15, -4,
labels: ([SM], [$gamma$], [Int], [Ex], [`code`]),
color: olive,
name-prefix: "olive",
legend: [Singlet state]
),
ao(x: 4.8, energy: 0, electrons: "pair"),
ao(x: 2.4, energy: 1, electrons: "up", up-el-pos: 0),
ep-annotation("red-0", "red-2", [Step 1]),
ep-annotation("olive-3", "olive-4", [Step 2], color: blue),
en-difference("olive-2", "red-1", ratio: 70%, color: red, pad: 5.7),
en-difference("olive-3", "red-4", color: purple, pad: 1.3, title: [TS]),
en-difference("olive-1", "olive-2", color: blue, pad: 3, ratio: 25%),
energy-axis(title: "Energy in kcal/mol", style: "horizontal"),
x-axis(title: "reaction coordinate", style: "below", pad: 1)
)
})
License
MIT — see LICENSE for details.