ParAMS: Parameterization Tools for AMS

Table of contents

• 1. General
  • 1.1. What is ParAMS?
  • 1.2. What’s new in ParAMS 2024?
  • 1.3. What’s new in ParAMS 2023?
  • 1.4. What’s new in ParAMS 2022?
  • 1.5. Theory of Parameter Fitting: A Lennard-Jones Example
  • 1.6. General Application
• 2. Tutorials: Getting Started
  • 2.1. Introduction to parametrization
  • 2.2. Getting Started: Lennard-Jones
  • 2.3. Getting Started: Python
  • 2.4. Import training data (GUI)
  • 2.5. Import training data (Python)
• 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 M3GNet with Python
  • 4.3. Python ML: PES Scans and Geometry Optimization jobs in the “Test set”
  • 4.4. Convert between ParAMS and ASE formats
• 5. Tutorials: Advanced ParAMS
  • 5.1. Benchmarks from literature
  • 5.2. Generate reference values
  • 5.3. Parallel optimizers
  • 5.4. Parameter sensitivity analysis
  • 5.5. Restarting an optimization
  • 5.6. Training and validation sets
  • 5.7. 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
  • 7.1. ParAMS 2023 main script
  • 7.2. ParAMS 2022 Configuration File
• 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
  • 9.1. Manual Optimizer Stop
  • 9.2. Manual Exit
  • 9.3. Manual Checkpointing
• 10. Required Citations
• 11. Frequently Asked Questions
  • 11.1. General questions
  • 11.2. Job settings
  • 11.3. Errors and warnings
  • 11.4. Optimization questions
  • 11.5. Results questions