Data and scripts for: Computing binary alloy phase diagrams with explicit configurational and vibrational entropy

Data and scripts accompanying the article Computing binary alloy phase diagrams with explicit configurational and vibrational entropy (S. Menon, M. Poul, T. Hickel, J. Neugebauer, R. Drautz). Each folder of the archive is provided as a zip file; README.md describes the contents in detail. training_data.zip: DFT training sets for the LDA, PBE and r2SCAN functionals. ace_potentials.zip: the three ACE potentials with the complete pacemaker fitting directories. incar.zip: VASP input files for the three functionals. fep.zip: free energy perturbation calculations (code, DFT outputs, snapshot trajectories, result tables). phasediagrams.zip: computed free energies and the notebooks that construct the phase diagrams and Figs. 3 to 5. verification.zip: convex hull, elastic constants, energy-volume curves and phonons, ACE versus DFT. The CALPHAD database used for comparison is not included; phasediagrams/README.md describes where to obtain it.