A full repository and database dump has been provided in the aiida_repository.tar.gz and dmarchand_migrated.psql files. Follow the instructions on https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/installation.html?highlight=backup#restore-backup. The restoration has been carefully tested using the backup instructions given in the link above, with the following modifications: 1) It is strongly recommended that you back this profile into an isolated virtual environment 2) This backup has been tested with AiiDA 1.3.0 3) aiida-quantumespresso at commit 61fe3b4ec0b90df4dbc5dad7c452b47b83eef071 4) When backing up the db the following settings are recommended AIIDADB_NAME: aiidadb_v1 AIIDADB_USER: aiida AIIDADB_PASS: aiidadb 5) Copy the repository to $REPOSITORY_PATH, ensure that your aiida profile is set to point to the repository at $REPOSITORY_PATH 6) The elastic workchain calculations may be searched in the database, but cannot be launched as the underlying code is incompatible with v1.3 Here we describe all the important calcuation groups for the Al-Cu project. For each group described here there is a corresponding _structures group containing just the input structures. Al6xxxDB_scf : SCF calculations for all structures for old Al-Mg-Si DB Cluster-CuinAl_relax : Larger clusters of Cu in Al, atomic relaxation Dimer_scf : Dimers, i.e., two atoms in a large empty box EOS-SmallStrainOnly_scf : Equation of state, using small strains only Interface_relax : Relaxation of interfaces [Al/Theta, Al/Theta', ...] OQMD_elastic : Elastic calculations for all OQMD structures OQMD-AntiSite_scf : Antisite calculations for all OQMD structures OQMD-Distorted_scf : Small distortinos for select OQMD structures AlCu-OQMD-phonopy_scf : Phonon for small atomic displacements for OQMD structures Random_scf : Randomized FCC supercell calcuations SoluteSolute_relax : Two solutes, atoms are allowed to relax SoluteStackingFault_vc-relax-zonly : Solute-stacking fault, variable cell relaxation in z-direciton Cu-SoluteStackingFault_vc-relax-zonly : Cu-matrix solute-stacking fault relaxation StackingFault_relax : Relaxation of pure-element stacking faults Surface_relax : Relaxation of pure-element surfaces ThetaDoublePrimeGSF_relax : Theta'' GSF relaxation ThetaGSF_vc-relax-zonly : Theta relaxation, variable cell, z-direction only Triplet_relax : Relaxation of base triplet clusters Codes used during this study can be found on the following git repositories: AiiDA codes (aiida-alloy): https://aiidateam.github.io/aiida-registry/plugins/alloy.html NNP evaluation codes (evalpot) https://gitlab.com/mstricker/evalpot All of the NNP potentials used in this study can be found in the n2p2_potentials.tar.gz tarball. Documentation on how to use these potentials, and interface them to LAMMPS is found at https://compphysvienna.github.io/n2p2/ AllResultsSummary.tar.gz contains a summary of all the data collect and plotted in this work. It is organized in three directories: 2020-01-13_AlCuLessEOS_wSolSolR_E150 DFT mishinadp 2020-01-13_AlCuLessEOS_wSolSolR_E150 is the results for all 40 NNPs tested in this work DFT is the DFT results mishinadp is the ADP results In general the metadata follows the following syntax: STRUCTURE_NAME-STRUCTURE_PROPERTY Where everything left of hyphen is the structure label (using the OQMD label) and everything right of the hyphen is the property value e.g. the 111 surface enenrgy of Aluminum (OQMD=8100) would be: 8100-SurfaceEnergy_111 The following metadata is collected (not for all structures) alpha, beta, gamma: Lattice angles volume_peratom: the volume per atom symmnumber, symmsymbol: the space group number & symbol lattice_a, lattice_b, lattice_c: Lattice lengths formation_energy: Formation energy w.r.t. solutes in Al C_ij, g_voigt, k_voigt: Elastic constants SurfaceEnergy_XXX: Surface energy for the XXX plane StableSF: Stable stacking fault energy UnstableSF: Unstable stacking fault energy Antisite_XXX: Structure index, formation energy, wyckoff symbols, etc. for antisites SolSol_X_Y_BindingEnergy: The binding energy between elements X and Y SolSF_X: Solute stacking fault energy for element X MisfitVol_X: Misfit Volume for element X ClusterE_XXX: Formation energy for cluster XXX