uma-ase GUI Interface

Get single-point energies, run geometry optimisation and vibrational analysis at your fingertips.

Input Details

Select Geometry Input file

Charge

Spin Multiplicity

MLFF Checkpoint

MLFF Task

Run Type

Single Point GeoOpt Frequencies

Optimizer

Force (eV/Å)

Max Iter

Vib Analysis Settings

Temperature (K)

Pressure (Pa)

Summary

No structure loaded.

Actions

Results

Upload a structure and run a job to see results here.