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
Index
Index