Brain HPC Ase Neb
brain_hpc_ase_neb
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Nudged Elastic Band (NEB) calculation for reaction paths.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
initial_geometry |
string | yes | Parameter initial_geometry |
final_geometry |
string | yes | Parameter final_geometry |
calculator |
string | yes | Parameter calculator |
calculator_params |
string | yes | Parameter calculator_params |
n_images |
string | yes | Parameter n_images |
Examples
NEB reaction path
Finding transition state and reaction pathway between two conformers.
Prompt: “Calculate the reaction path between reactant and product”
brain_hpc_ase_neb(input_data=...)Usage notes
- ASE HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
Python atomsaseatomistic simulationcalculationcalculatorfinalgeometryimagesnebparamspathreactionsurface science