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Table of contents
1. General
2. Tutorials: Getting Started
3. Tutorials: ReaxFF & DFTB
4. Tutorials: Advanced ParAMS
5. Input file: params.in
6. ParAMS Main Script
7. Python Classes and Functions
8. User Interventions
9. Required Citations
10. Frequently Asked Questions
ParAMS
Documentation
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ParAMS
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Parameterization Tools for AMS
Parameterization Tools for AMS
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Table of contents
1. General
1.1. What is ParAMS?
1.2. What’s new in ParAMS 2023?
1.3. What’s new in ParAMS 2022?
1.4. Theory of Parameter Fitting: A Lennard-Jones Example
1.5. 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: Advanced ParAMS
4.1. Benchmarks from literature
4.2. Generate reference values
4.3. Parallel optimizers
4.4. Parameter sensitivity analysis
4.5. Restarting an optimization
4.6. Training and validation sets
4.7. ASE Calculator parametrization
5. Input file: params.in
5.1. General input
5.2. Task: Optimization
5.3. Task: SinglePoint
5.4. Task: Sensitivity
5.5. Task: GenerateReference
6. ParAMS Main Script
6.1. ParAMS 2023 main script
6.2. ParAMS 2022 Configuration File
7. Python Classes and Functions
7.1. Results Importer
7.2. Extractors and Comparators
7.3. Parameter Interfaces
7.4. ParAMSJob
7.5. ParAMSResults
7.6. Job and Engine Collections
7.7. Data Set
7.8. Data Set Evaluator
7.9. Utilities
7.10. Internal ParAMS classes
8. User Interventions
8.1. Manual Optimizer Stop
8.2. Manual Exit
8.3. Manual Checkpointing
9. Required Citations
10. Frequently Asked Questions
10.1. General questions
10.2. Job settings
10.3. Errors and warnings
10.4. Optimization questions
10.5. Results questions