Dataset and Model for "Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials"

Data and Model For "Understanding the limits to Short-range order Suppression in Many-Component Disordered Rock Salt Lithium-ion Cathode Materials" Paper DOI: 10.1039/D3TA02088F Raw data (VASP calculations) and production model for the associated paper. - `cluster_expansions` contains the final model used for the analysis in the paper. The model can be loaded using the `icet` cluster expansion package using ``` from icet import ClusterExpansion # requires the icet python package ce = ClusterExpansion.read("cluster_expansion.ce") ``` see the icet docs for how to manipulate this object: https://icet.materialsmodeling.org/ - `raw_data` contains the data used to fit the model. The calculation data contains the raw vasp calculations in tar.gz files, and each training generation has an associated `.json` files. The files contain Pymatgen ComputedStructureEntry objects. Probably the easiest way to load these into a python script is ``` from monty serialization import loadfn # requires the monty package training_data = loadfn("calculation_data.json") ``` - element references contains VASP calculations (stored as above) for the elemental reference calculations used to determine the formation energies of the training structures