

List of Properties

In this section of the documentation, we review in detail the physical relevance and description of each property available for computation.

In each case, we also explain how such results are presented to the user under the interface of the Results Tab within Jobs Viewer, when results are extracted from the output of simulations.

Illustrations of the JSON schemas and associated examples for each property discussed in the present section are contained in this page, and referenced at the end of each property's dedicated description.

At the top of each property's page, we include colored badges referring to the property classification, distinguishing between scalar and non-scalar types and between the different types of Materials Properties.

Materials Properties

Below we provide a list of Materials properties that can be extracted on our platform. The reader can click each entry to be redirected to the relevant documentation explanation.

Scalar

Property	Overview
Total Energy	The ground state energy (free energy) of the system
Fermi Energy	The highest energy level occupied by electrons in a system
Surface Energy	The energy of a crystal surface
Formation Energy	The energy required to create defects
Reaction Energy Barrier	The activation energy required by the reactants to undergo a chemical reaction
Pressure	Scalar average pressure
Zero Point Energy	Energy of the lowest vibrational level wrt to vacuum
Total Energy Contributions	Ewald, Exchange correlation and Hartree contributions to the total energy
Total Force	Sum of the atomic forces

Non-Scalar

Property	Overview
Stress tensor	3x3 matrix expressing stresses in x, y and z dimensions
Charge density	Spatial function of charge distribution
Band Structure	Electronic Band Structure
Band Gap	Electronic Band Gap (direct / indirect)
Electronic Density of States	Electronic Density of States (including partial contributions)
Phonon Dispersions	The dispersion plot of lattice vibrations (phonons) frequencies
Phonon Density of States	The Density of States of Phonons
Reaction Energy Profile	The energetic pathway followed by a chemical reaction during the course of its progress

Structural

Property	Overview
Magnetic Moments	The magnetic moment of ferromagnetic materials when the "Magnetism" modifier is activated
Basis Atoms	The individual atoms comprised in the crystal structure
Atomic forces	Force exerted on each atom by its surrounding
Bravais Lattice	The underlying Bravais Lattice of the crystal structure
Space Group	Information about the symmetry elements contained in crystal structure
Final Structure	The final crystal structure obtained from basis atoms and lattice, and its visualization
InChI	The International Chemical Identifier for a non-periodic structure.
InchiKey	The fixed length, non-human readable identifier string derived from an InChI for a non-periodic structure.

Elemental

Property	Overview
Atomic Radius	The mean distance between atomic nucleus and edge of electron cloud
Electronegativity	The capacity of the atom to attract shared electrons
Ionization Potential	The energy required to strip an atom of its outermost electron

Workflow Monitors

Below we list the data points that can be monitored during the course of the execution of a Workflow computation.

Output information	Overview
Standard Output	Standard output of an execution unit in UNIX sense
Ionic Convergence	Convergence information on ionic moves in relaxation or molecular dynamics calculations
Electronic Convergence	Convergence information on self-consistent electronic calculation steps