Brain HPC Ase Single Point
brain_hpc_ase_single_point
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Run an ASE single-point energy calculation. Computes energy, forces, and stress using the specified calculator (EMT, LJ, Morse, or external DFT).
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | XYZ coordinates, one atom per line: symbol x y z (Angstrom). Example: O 0.0 0.0 0.1173 H 0.0 0.7572 -0.4692 H 0.0 -0.7572 -0.4692 |
calculator |
string | no | ASE calculator name: emt, lj, morse (default: emt). EMT supports Al, Cu, Ag, Au, Ni, Pd, Pt, H, C, N, O. |
calculator_params |
object | no | Additional calculator parameters as key-value pairs (default: {}) |
charge |
integer | no | Molecular charge (default: 0) |
spin_multiplicity |
integer | no | Spin multiplicity 2S+1 (default: 1) |
Examples
Single point energy
Calculating energy at fixed geometry for method comparison.
Prompt: “Calculate single-point energy for this water molecule”
brain_hpc_ase_single_point(input_data=...)Example brain_hpc_ase_single_point_documentation
Documentation
Prompt: “Run documentation using ase”
Example brain_hpc_ase_single_point_examples
Examples
Prompt: “Run examples using ase”
Example brain_hpc_ase_single_point_usage_guide
Usage Guide
Prompt: “Run usage guide using ase”
Usage notes
- ASE HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
- BRAIN Platform API: hpc.ase.single_point.documentation
- Requires active BRAIN connection
- BRAIN Platform API: hpc.ase.single_point.examples
- BRAIN Platform API: hpc.ase.single_point.usage_guide
HOMOLUMOPython atomsaseatomistic simulationbandgapcalculationcalculationscalculatorchargeelectron densityenergygeometrymolecular orbitalmultiplicityparamspointsinglesingle_pointspinsurface scienceusage_guidewavefunction