List of Properties¶
In this section of the documentation, we review in detail the physical relevance and description of each property available for computation.
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.
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.
|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|
|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|
|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|
|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|
|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|
Below we list the data points that can be monitored during the course of the execution of a Workflow computation.
|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|