ParAMS: Parameterization Tools for AMS

Table of contents

• 1. General
• 2. Tutorials: Getting Started
  • 2.1. Introduction to parametrization
  • 2.2. Getting Started: Lennard-Jones
  • 2.3. Import training data (GUI)
• 3. Tutorials: ReaxFF & DFTB
  • 3.1. ReaxFF (basic): H₂O bond scan
  • 3.2. ReaxFF (advanced): ZnS
  • 3.3. ReaxFF: Convert old file format
  • 3.4. ReaxFF: Training set for cobalt
  • 3.5. GFN1-xTB: Lithium fluoride
  • 3.6. DFTB repulsive potential
• 4. Tutorials: Machine Learning Potentials
  • 4.1. Train M3GNet with the ParAMS GUI
  • 4.2. Train MACE with the ParAMS GUI
• 5. Tutorials: Advanced ParAMS
  • 5.1. Simple benchmark calculations (ParAMS Task SinglePoint)
  • 5.2. Benchmarks from literature (advanced)
  • 5.3. Generate reference values
  • 5.4. Parallel optimizers
  • 5.5. Parameter sensitivity analysis
  • 5.6. Restarting an optimization
  • 5.7. Training and validation sets
  • 5.8. ASE Calculator parametrization
• 6. Input file: params.in
  • 6.1. General input
  • 6.2. Task: Optimization
  • 6.3. Task: SinglePoint
  • 6.4. Task: Sensitivity
  • 6.5. Task: GenerateReference
  • 6.6. Task: MachineLearning
• 7. ParAMS Main Script
• 8. Python Classes and Functions
  • 8.1. Results Importer
  • 8.2. Extractors and Comparators
  • 8.3. Parameter Interfaces
  • 8.4. ParAMSJob
  • 8.5. ParAMSResults
  • 8.6. Job and Engine Collections
  • 8.7. Data Set
  • 8.8. Data Set Evaluator
  • 8.9. Utilities
  • 8.10. Internal ParAMS classes
• 9. User Interventions
• 10. Required Citations
• 11. Frequently Asked Questions