PhaseSplit-FH3: A dataset of ternary separation per Flory-Huggins theory.

This dataset holds 1036 ternary phase diagrams and how points on the diagram phase separate if they do. The data is provided as a serialized object using the `pickle' Python module. The data was compiled using Python version 3.8. 

ReferencesThe specific applications and analyses of the data are described in 1.  Dhamankar, S.; Jiang, S.; Webb, M.A. "Accelerating Multicomponent Phase-Coexistence Calculations with Physics-informed Neural Networks"

UsageTo access the data in the .pickle file, users can execute the following:

# LOAD SIMULATION DATADATA_DIR = "your/custom/dir/"

filename = os.path.join(DATA_DIR, f"data_clean.pickle")with open(filename, "rb") as handle:    (x, y_c, y_r, phase_idx, num_phase, max_phase) = pickle.load(handle)

x: Input x = (χ_AB, χ_BC, χ_AC, v_A, v_B, v_C, φ_A, φ_B) ∈ ℝ^8.

y_c: Output one-hot encoded classification vector y_c ∈ ℝ^3.

y_r: Output equilibrium composition and abundance vector y_r = (φ_A^α, φ_B^α, φ_A^β, φ_B^β, φ_A^γ, φ_B^γ, w^α, w^β, w^γ) ∈ ℝ^9.

phase_idx: A single integer indicating which unique phase system it belongs to.

num_phase: A single integer indicates the number of equilibrium phases the input splits into.

max_phase: A single integer indicates the maximum number of equilibrium phases the system splits into.

Help, Suggestions, Corrections?If you need help, have suggestions, identify issues, or have corrections, please send your comments to Shengli Jiang at [e-mail]

GitHubAdditional data and code relevant for this study is additionally accessible at hthttps://github.com/webbtheosim/ml-ternary-phase