UMA-ASE

UMA-ASE

UMA-ASE (Universal Model for Atoms + Atomistic Simulation Environment) calculations are uploaded as a single .zip bundle file containing the CML output and the coordinate file produced by the ASE calculator.

General Info

UMA-ASE - General Info - Main fields

Field	Description	Example
Title	Calculation title, assigned during publication	Sample UMA calculation
Browse Item	Link to the published item in the Browse repository	https://iochem-bd.iciq.es/browse/handle/100/5672
Program	Program and version used for the calculation	UMA 1.0
Author	Full name of the user who submitted the calculation	Doe, John
Formula	Molecular formula in Hill notation	C2H6O
Calculation type	Custom logic [^1]	Geometry optimization
Method	UMA model variant used	uma-s-1p1
Run Date	Date and time the calculation was executed	2026-04-17T10:00:00

UMA-ASE - General Info - HTML example/s

Settings

This section lists the initialization parameters used for the calculation. User-defined parameters appear below the standard parameters. Temperature and pressure are shown as the last rows when present.

Settings - HTML example/s

Atom Info

Displays a table of atomic coordinates in ångströms (Å). The final geometry is shown when available; otherwise the initial structure is displayed.

Columns: atom index, element symbol, x, y, z (Å).

UMA-ASE - Atom Info - HTML example/s

Molecular Info

Shows molecular-level properties of the system.

Molecular Info - Main fields

Field	Description
Charge	Total net electrical charge of the system
Spin Multiplicity	Spin multiplicity of the system

Molecular Info - HTML example/s

Modules

When a calculation contains multiple jobs, each is shown as a collapsible section with the subsections below (when applicable).

Energies

Displays the energy values computed for the calculation.

Energies - Main fields

Field	Description
totalEnergy	Total energy of the system (eV)
potentialEnergy	Potential energy of the system (eV)
bondingEnergy	Bonding contribution to the energy (eV)

Energies - HTML example/s

IR Spectrum

Shown when vibrational data is available. Displays an interactive IR spectrum alongside a molecular viewer synchronized to the selected vibrational mode. A dropdown allows selecting individual frequencies.

IR Spectrum - HTML example/s

Thermochemistry

Shows the Entropy (S) Breakdown and the Gibbs Free Energy at the calculation temperature and pressure, presented as two collapsible tables.

Thermochemistry - HTML example/s

Thermodynamic Components

Shown when enthalpy component data is available. Displays three collapsible tables at the calculation temperature and pressure.

UMA-ASE - Thermodynamic Components - Subsections

Subsection	Columns
Enthalpy components	Component name, value (eV)
Entropy components	Component name, S (eV/K), T·S (eV)
Free energy components	Component name, value (eV)

UMA-ASE - Thermodynamic Components - HTML example/s

Optimization History

Shown for geometry optimization calculations. Displays a table of optimization steps and an interactive energy-vs-iteration graph.

UMA-ASE - Optimization History - Table columns

Column	Description
Step	Optimization step number
Energy (eV)	Total potential energy at this step
Fmax	Maximum atomic force (convergence criterion)
Time	Timestamp when this step completed

UMA-ASE - Optimization History - HTML example/s

Timing

Shows CPU time, system time, and elapsed wall-clock time for the calculation.

UMA-ASE - Timing - HTML example/s

[^1]: string uma:normalizeRunType string type

        
        $type  Variable type from parameter <parameter[dictRef="cc:runType"] >  
                   
    <xsl:function name="uma:normalizeRunType">
            <xsl:param name="type" as="xs:string"/>
            <xsl:choose>
                <xsl:when test="matches($type,'SP') or matches($type,'SINGLE-POINT')">
                    <xsl:value-of select="'Single point'"/>
                </xsl:when>
                <xsl:when test="matches($type,'GEOOPT') or matches($type,'GEOMETRYOPTIMIZATION')">
                    <xsl:value-of select="'Geometry optimization'"/>
                </xsl:when>
                <xsl:when test="matches($type, 'MD') or matches($type, 'MOLECULARDYNAMICS')">
                    <xsl:value-of select="'Molecular Dynamics'"/>
                </xsl:when>
                <xsl:when test="matches($type, 'FREQS') or matches($type, 'FREQUENCIES')">
                    <xsl:value-of select="'Frequency calculation'"/>
                </xsl:when>
                <xsl:when test="matches($type, 'TS') or matches($type, 'TRANSITIONSTATE')">
                    <xsl:value-of select="'Transition State'"/>
                </xsl:when>
                <xsl:otherwise>
                    <xsl:value-of select="$type"/>
                </xsl:otherwise>
            </xsl:choose>
        </xsl:function>