Parameterization Tools for AMS¶
- 1. General
- 2. Tutorials
- 2.1. Introduction to parametrization
- 2.2. Getting Started: Lennard-Jones Potential for Argon
- 2.3. Import training data (GUI)
- 2.4. Import training data (Python)
- 2.5. ReaxFF: Gaseous H₂O
- 2.6. ReaxFF: Adsorption on ZnS(110)
- 2.7. ReaxFF: Convert old training sets to ParAMS format
- 2.8. ReaxFF: Training set for cobalt
- 2.9. GFN1-xTB: Lithium fluoride
- 2.10. Training and validation sets
- 2.11. Restarting (continuing) an optimization
- 2.12. Calculate reference values with ParAMS
- 2.13. The params Python library
- 2.14. DFTB repulsive potential
- 3. ParAMS Main Script
- 4. Python Classes and Functions
- 4.1. Architecture Quick Reference
- 4.2. Job and Engine Collections
- 4.3. Data Set
- 4.4. Extractors and Comparators
- 4.5. Data Set Evaluator
- 4.6. Results Importer
- 4.7. Parameter Interfaces
- 4.8. Optimizers
- 4.9. Optimization
- 4.10. Parallelization
- 4.11. Constraints
- 4.12. Callbacks
- 4.13. Loss Functions
- 4.14. Utilities
- 4.15. Experimental Features
- 5. Required Citations
- 6. Frequently Asked Questions