MACE-SCF

Contents

  • Concepts
    • Pages
      • Data And Config Files
        • Training Script and Config Files
        • Data Keys
        • Config Dipole Weight
        • train_schedule
      • Losses
        • Loss Dictionaries
        • Available Loss Names
        • Inspecting Loss Balance
      • Atomic Multipoles
        • Density Coefficients
        • Gaussian Multipole Density
        • Parameters
        • Coefficient Ordering
      • Boundary Conditions
        • Explicit Boundary Handling
        • Atoms.pbc Versus pbc_handling
        • Reciprocal-Space Cutoff Factor
        • Molecule-In-Box Corrections And Cells
        • Realspace Versus Molecule-In-Box
        • Self-Interaction Settings
  • Local-Source Models
    • Pages
      • Local-Source Model Architectures
        • Implemented Architectures
        • Physical Tradeoffs
      • LocalCharges
        • Architecture
        • Physical Properties
        • Use Cases
      • LocalSplitCharges
        • Energy And Density
        • Formal Charges
        • Local Charge Transfer
        • Higher Multipoles
        • Polarization
        • Optional Polarizability Readout
        • Use Cases
      • FixedChargeBaselinedMACE
        • Architecture
        • Physical Properties
        • Use Cases
      • Training Local-Source Models
        • Minimal LocalCharges Example
        • Common Parameters
        • Reccomended Losses
        • Settings for LocalCharges
        • Settings for LocalSplitCharges
        • FixedChargeBaselinedMACE
      • Evaluating Local-Source Models
        • Command
        • Outputs
      • Local-Source ASE Calculators
        • Classes
        • Minimal Example
        • Model-Specific Examples
        • Boundary Handling
        • Results
        • Torch Compilation
  • Fixed-Point SCF Models
    • Pages
      • Fixed-Point SCF Model
        • Core Idea
        • Why A Fixed Point?
        • Charge Control And Fermi Level
        • Architecture Overview
        • Electrostatic Features
        • Energy Terms
        • Training Data Requirements
        • Training And Inference Mismatch
        • Use Cases
        • Main Outputs
      • Using Fixed-Point SCF Models
        • The SCF Loop
        • Convergence
        • SCF Settings
        • Practical Starting Options
        • Diagnosing A Difficult SCF Run
        • Restarts
      • Training Fixed-Point SCF Models
        • Architecture Hyperparameters
        • Training Method
        • Training Modes
        • Losses
      • Implicit Differentiation For Fixed-Point SCF
        • Implicit Differentiation
        • Constant Total Charge
        • Linearize and Solve
      • Evaluating Fixed-Point SCF Models
        • SCF Evaluation
        • Direct Fixed-Point Evaluation
        • Boundary Conditions
        • Output Keys
        • Notes
      • Fixed-Point SCF ASE Calculator
        • Class
        • Minimal Example
        • Constructor Arguments
        • SCF Options
        • Input Keys
        • Arguments You Usually Do Not Need
        • Constant Charge And Constant Fermi Level
        • Results
        • Developer Restart Options
  • Extras
    • Pages
      • GTOCoulombCalculator: standalone Coulomb energy as an ASE calculator
        • Units
        • Construction
        • Supplying multipoles and an external field
        • Outputs
        • Compatability with other Ewald Sums
      • Visualising charge density and electrostatic potential
        • Input Requirements
        • Outputs
        • Using PotentialInterpolator directly
        • Using PotentialInterpolatorPostProcessor with a model
        • Jellium variant
MACE-SCF
  • Concepts
  • View page source

Concepts

Pages

  • Data And Config Files
    • Training Script and Config Files
    • Data Keys
    • Config Dipole Weight
    • train_schedule
  • Losses
    • Loss Dictionaries
    • Available Loss Names
    • Inspecting Loss Balance
  • Atomic Multipoles
    • Density Coefficients
    • Gaussian Multipole Density
    • Parameters
    • Coefficient Ordering
  • Boundary Conditions
    • Explicit Boundary Handling
    • Atoms.pbc Versus pbc_handling
    • Reciprocal-Space Cutoff Factor
    • Molecule-In-Box Corrections And Cells
    • Realspace Versus Molecule-In-Box
    • Self-Interaction Settings
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