We share the crucial DFT results for the structures in the reference dataset used to train the neural network potential. These are available in 'CuW_reference_dataset_Quantun_ESPRESSO.zip'. Each subfolder contains an input file and an output file (input file (QE.in) and output file (QE.out)) for one structure. The simulations were carried out with the Quantum ESPRESSO package. 

Subfolders are named with the convention:
<Stoichiometry>_<phase/space group>_<Property>_<Property arguments>

Arguments for each property are as follows:

- EOS - <V/V0>_<volume fraction> or <a/a0>_<lattice parameter fraction> 
- elastic - <strain>_<Voigt strain direction><n/p> - n and p represent negative and positive strains respectively
- decohesion - <decohesion plane>_<planar separation distance>
- interstitial - <interstitial location> - tetrahedral or octahedral 
- stacking-fault - <slip plane>_<slip direction>_<relative slip>
- stacking-fault-surface - <slip plane>_<relative x-slip>_<relative y-slip>
- interstitial-transition - <Interstitial transition direction><Number of the subsequent image>
- vacancy - no keywords
- surface - <surface plane>
- atom-substitution - <solute atoms-there relative location when applicable> 
- interface - <interface**> - The relaxed interface structure
- atomic-swap-interface - <interface**>_<atoms swapped>_<relaxation status> - atoms swapped are described as the neighboring atom relative to the interface (i.e. 1NN, 2NN, or 3NN), relaxation status can be unrelaxed, fully relaxed, and z-relaxed (atoms are only allowed to displace normal to the interface plane)
- interface-vacancy - <interface**>_<deleted atom>_<relaxation status>
- slip-energy-surface - <interface**>_<relative x-slip>_<relative y-slip>
- random-displacements - <property and respective arguments>_dx_<standard deviation of the displacements in angstrom (mean is zero)>_<image number>
- relaxation-intermediate - <property and respective arguments>_<relaxation step number***>
- NNP-with-errors - <property and respective arguments> - Structures with substantial errors for energy/forces from previous training runs

*The space group is given for phrases that don't have a common notation
**Interface notations are defined in the manuscript
***Not all the intermediate relaxation structures are included. The number is based on the number of structures included per each configuration

The input.data file was created from the structures in the reference dataset for units angstrom (distance), eV/angstrom (forces), and eV (energies). The energies of isolated CU and W atoms were deducted from the total energy of each structure.