docs/FLOWCHART.md

Application Flowchart

Data Pipeline

flowchart TD
    A[DFT Database\n300+ simulations\nASE SQLite3] --> B[AI Dataset Builder\nBulk · Vacancies · Interstitials\nStrain · Slabs · MD frames]
    B --> C[ML FF Trainer\nCMA-ES / NequIP / CHGNet]
    C --> D[MD Simulation Engine\nLAMMPS NVT 500 ps\n300K · 400K · 500K]
    D --> E[AI Property Predictor\nMSD → D → Eₐ\nRDF · EOS · CI-NEB]
    E --> F[Ranking & Report\nSEI Scoring · Material Candidates]
    F --> G[Streamlit Dashboard\nInteractive Analytics]

User Interaction Flow

flowchart LR
    U[User] --> SB[Sidebar Filters\nFF · System · Temperature]
    SB --> T1[Tab 1: FF Performance\nR² · RMSE · Loss Curve]
    SB --> T2[Tab 2: Li Diffusion\nArrhenius · Bar Chart]
    SB --> T3[Tab 3: Crystal Stability\nStrain · EOS]
    SB --> T4[Tab 4: RDF Evolution\nTime series]
    SB --> T5[Tab 5: SEI Analysis\nRadar · Ranking]
    SB --> T6[Tab 6: ML Comparison\nScatter · Workflow]
    SB --> T7[Tab 7: Simulation Campaign\nDatabase · CI-NEB]

Force Field Reparameterization Protocol

flowchart TD
    JNB1[JNB 1: Crystal Configuration Builder\nMaterials Project API → ASE/pymatgen] --> JNB2
    JNB2[JNB 2: DFT Simulation Runner\nPLAMS + BAND\n300+ single-point + GO + aiMD] --> JNB3
    JNB3[JNB 3: Database Assembler\nEnergies · Forces · Charges → SQLite3\n3000+ entries] --> JNB4
    JNB4[JNB 4: ReaxFF Optimizer\nParAMS + CMA-ES\n13,000 iterations → New FF]
    JNB4 --> VAL[Validation\nBulk LiF MD · Diffusion · CI-NEB]