uma-ase Web Interface

Input Details

Select Input file

Charge

Spin Multiplicity

MLFF Checkpoint

MLFF Task

Run Type

Single Point GeoOpt Frequencies

Optimizer

Force (eV/Å)

Max GeoOpt Iter

Vib Analysis Settings

Temperature (K)

Pressure (Pa)

No structure loaded.

Select an input file and run a job to see results here.

Select a Folder

No folder selected

MLFF Checkpoint

MLFF Task

Run Type

Single Point GeoOpt Frequencies

Optimizer

Force (eV/Å)

Max Iter

Vib Analysis Settings

Temperature (K)

Pressure (Pa)

No folder selected.

Input file No file selected

Charge

Spin Multiplicity

No structure loaded.

Select a folder

Reads uma-ase .log files (Formula, RMSD, uma model, optimizer) and generates a bar plot and a table of RMSDs by formula.

Matches *.xyz files with their *geoopt-OPT* counterparts and detailed geometry analysis. Python script provided by A. Solé-Daura.