MLACS
1.0.1

Contents:

  • Background
  • Installation
  • Contributing
  • Tutorials

Modules

  • User interface
    • Machine-Learning assisted simulations
    • Calc Manager
    • Machine-Learning Interatomic Potential Manager
    • State sampling methods
    • Thermodynamic Integration
    • Properties
    • Utilities
MLACS
  • User interface
  • View page source

User interface

Contents:

  • Machine-Learning assisted simulations
    • OtfMlacs
    • MlMinimizer
  • Calc Manager
    • CalcManager
    • AbinitManager
    • DlmCalcManager
    • DatabaseCalc
  • Machine-Learning Interatomic Potential Manager
    • Compute descriptors
    • Add a weighting policy
    • Fitting model
    • MlipCalculator
  • State sampling methods
    • StateManager
    • Thermodynamic states
    • Ground states
    • Minimum Energy Path
  • Thermodynamic Integration
    • ThermodynamicIntegration
    • ReversibleScalingState
  • Properties
    • PropertyManager
    • CalcProperty
    • CalcRoutineFunction
  • Utilities
    • Lammps IO
    • Abinit IO
    • Thermodynamic
    • Path Integral
    • Minimum Energy Path
    • Miscellanous
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