Parameterization Tools for AMS

Note

This is an alpha release of the ParAMS toolkit. It is mostly feature complete, but some APIs might still change in the future. Of course it might also contain some bugs. If you are interested in trying ParAMS, feel free to get in touch with us at support@scm.com. We are happy to get you started and appreciate all kinds of feedback on ParAMS.

Table of contents

• 1. Introduction
  • 1.1. Parameter Fitting: A Lennard-Jones Example
  • 1.2. General Application
• 2. Getting Started
  • 2.1. Installation
  • 2.2. Unit Tests
  • 2.3. First Steps with ParAMS
• 3. Components
  • 3.1. Architecture Quick Reference
  • 3.2. Collections
  • 3.3. Data Set
  • 3.4. Extractors and Comparators
  • 3.5. Parameter Interfaces
  • 3.6. Optimizers
  • 3.7. Optimization
  • 3.8. Parallelization
  • 3.9. Constraints
  • 3.10. Callbacks
  • 3.11. Loss Functions
  • 3.12. Utilities
  • 3.13. Experimental Features
• 4. ParAMS Main Script
  • 4.1. The Configuration File
• 5. Examples
  • 5.1. Parameterization of a Lennard-Jones Engine for Argon
  • 5.2. Parameterization of a Water Force Field with ReaxFF
  • 5.3. Refitting HF Charges with the ACKS2 Model
• 6. Citations
• 7. Changelog
• 8. Frequently Asked Questions