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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
5.1. General input
5.2. Task: Optimization
5.2.1. Optimization in ParAMS 2023.1
5.2.2. General Naming Pattern
5.2.3. Optimizers
5.2.4. Stoppers and Exit Conditions
5.2.5. Generator, Selector, Spawning
5.2.6. Parallelization options
5.2.7. Checkpoints
5.2.8. Output and logging
5.2.9. Parameter constraints
5.2.10. Other input
5.3. Task: SinglePoint
5.4. Task: Sensitivity
5.5. Task: GenerateReference
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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5.
Input file: params.in
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5.2.
Task: Optimization
5.2.
Task: Optimization
ΒΆ
5.2.1. Optimization in ParAMS 2023.1
5.2.2. General Naming Pattern
5.2.3. Optimizers
5.2.4. Stoppers and Exit Conditions
5.2.5. Generator, Selector, Spawning
5.2.6. Parallelization options
5.2.7. Checkpoints
5.2.8. Output and logging
5.2.9. Parameter constraints
5.2.10. Other input