HALOWERKQuantumwerk
molecule sim
Computes all pair distances and a single-parameter Lennard-Jones 12-6 potential using caller-supplied epsilon and sigma. It does not perform quantum chemistry, infer element-specific force fields, relax geometry, model bonds or predict experimental molecular behavior.
POST https://quantum.halowerk.com/v1/molecule-simEingaben
| Feld | Typ | Pflicht | Beschreibung |
|---|---|---|---|
| atoms | array | Ja | |
| epsilon | number | Ja | Pair potential energy scale in caller-selected units. |
| sigma | number | Ja | Pair distance scale in the same coordinate units. |
Vollständiges Eingabeschema anzeigen
{
"type": "object",
"required": [
"atoms",
"epsilon",
"sigma"
],
"additionalProperties": false,
"properties": {
"atoms": {
"type": "array",
"minItems": 2,
"maxItems": 200,
"items": {
"type": "object",
"required": [
"element",
"x",
"y",
"z"
],
"additionalProperties": false,
"properties": {
"element": {
"type": "string",
"minLength": 1,
"maxLength": 3
},
"x": {
"type": "number",
"minimum": -1000000,
"maximum": 1000000
},
"y": {
"type": "number",
"minimum": -1000000,
"maximum": 1000000
},
"z": {
"type": "number",
"minimum": -1000000,
"maximum": 1000000
}
}
}
},
"epsilon": {
"type": "number",
"minimum": 0,
"maximum": 1000000000,
"description": "Pair potential energy scale in caller-selected units."
},
"sigma": {
"type": "number",
"minimum": 1e-09,
"maximum": 1000000000,
"description": "Pair distance scale in the same coordinate units."
}
}
}Veröffentlichtes Eingabebeispiel
{
"atoms": [
{
"element": "Ar",
"x": 0,
"y": 0,
"z": 0
},
{
"element": "Ar",
"x": 3.8,
"y": 0,
"z": 0
},
{
"element": "Ar",
"x": 1.9,
"y": 3.3,
"z": 0
}
],
"epsilon": 0.0103,
"sigma": 3.4
}Ergebnis & Dokumentation
Veröffentlichtes Ergebnisschema anzeigen
{
"$ref": "https://quantum.halowerk.com/v1/molecule-sim/schema#/outputSchema"
}Veröffentlichtes Ergebnisbeispiel öffnen
Maschinenlesbare Dokumentation dieses Hubs
Quelle dieser Seite: der veröffentlichte HALOWERK-Katalog. Stand: 2026-11-01, 15:19 UTC.
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