ParAMS: Parameterization Tools for AMS
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Table of contents
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* 1. General

  * 1.1. What is ParAMS?

  * 1.2. What's new in ParAMS 2025?

  * 1.3. What's new in ParAMS 2024?

  * 1.4. What's new in ParAMS 2023?

  * 1.5. What's new in ParAMS 2022?

  * 1.6. Theory of Parameter Fitting: A Lennard-Jones Example

  * 1.7. General Application

* 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

  * 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. ReaxFF questions

  * 11.3. Job settings

  * 11.4. Errors and warnings

  * 11.5. Optimization questions

  * 11.6. Results questions
