Units
| Property | Unit |
|---|---|
adsorption energy |
eV |
atomic forces |
eV/Å |
atomization energy |
eV |
cauchy stress |
eV/Å3 |
electronic band gap |
eV |
energy |
eV |
energy above hull |
eV |
formation energy |
eV |
Standardization
Units are standardized to electronvolts (eV) and Ångstrom.
In cases where conversion is necessary, the Atomic Simulation Environment (ASE) units conversion implementation is used, which allows conversion through constants suggested by CODATA (Committee on Data of the International Science Council (ISC)). ColabFit uses the 2014 set of unit conversion constants.
With the exception of energy above hull, all energy values are reported as per-structure. Where original data files include per-atom energy values, these values are multiplied by the number of atoms in the structure.
positions are reported in Cartesian coordinates.