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Table of contents
1. General
2. Tutorials: Getting Started
3. Tutorials: ReaxFF & DFTB
4. Tutorials: Machine Learning Potentials
5. Tutorials: Advanced ParAMS
6. Input file: params.in
7. ParAMS Main Script
8. Python Classes and Functions
8.1. Results Importer
8.2. Extractors and Comparators
8.3. Parameter Interfaces
8.3.1. Available Parameter Interfaces
8.3.1.1. GFN1-xTB
8.3.1.2. ReaxFF
8.3.1.3. SCC-DFTB repulsive potential
8.3.1.4. Lennard Jones
8.3.1.5. No parameters (empty interface)
8.3.1.6. ASE Parameters
8.3.2. Working with 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
10. Required Citations
11. Frequently Asked Questions
ParAMS
Documentation
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ParAMS
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8.
Python Classes and Functions
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8.3.
Parameter Interfaces
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8.3.1.
Available Parameter Interfaces
8.3.1.
Available Parameter Interfaces
ΒΆ
8.3.1.1. GFN1-xTB
8.3.1.2. ReaxFF
8.3.1.3. SCC-DFTB repulsive potential
8.3.1.4. Lennard Jones
8.3.1.5. No parameters (empty interface)
8.3.1.6. ASE Parameters