2. Tutorials¶
The following tutorials show how to set up complete optimization workflows with the package.
All example scripts and input files are located in the package’s examples/ folder and are thoroughly commented.
Most tutorials illustrate each step for both the ParAMS GUI and using python scripts.
Other AMS tutorials (not using ParAMS) can be found in the Tutorials section of the main AMS documentation.
- 2.1. Introduction to parametrization
- 2.2. Getting Started: Lennard-Jones Potential for Argon
- 2.3. Import training data (GUI)
- 2.3.1. Choose preferred units
- 2.3.2. Reference calculation #1: Geometry optimization of a water molecule
- 2.3.3. Charges and forces
- 2.3.4. Bonds and angles
- 2.3.5. PES scans: bond scan, angle scan, or volume scan
- 2.3.6. Energies
- 2.3.7. Import a molecular dynamics trajectory
- 2.3.8. Import a structure and settings from AMSinput
- 2.3.9. Import VASP or Quantum ESPRESSO calculations
- 2.4. Import training data (Python)
- 2.4.1. Run a reference job
- 2.4.2. Water molecule reference data
- 2.4.3. Initialize the ResultsImporter
- 2.4.4. Add a singlepoint calculation on the optimized geometry
- 2.4.5. Add a geometry optimization job extracting the bond length and bond angle
- 2.4.6. Add a trajectory
- 2.4.7. Add a reaction energy
- 2.4.8. Training set, validation set, and other data sets
- 2.4.9. Exit PLAMS
- 2.4.10. Save to disk
- 2.4.11. More ResultsImporters
- 2.5. ReaxFF: Gaseous H₂O
- 2.5.1. Calculate the reference data
- 2.5.2. Import the reference data into ParAMS
- 2.5.3. Set the parameters to optimize
- 2.5.4. Run the ReaxFF parametrization
- 2.5.5. Visualize the results
- 2.5.6. ffield.ff: The force field file
- 2.5.7. Summary of the 3 different ways
- 2.5.8. Next steps with ReaxFF parametrization
- 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
- 2.9.1. Energy-volume scan reference calculation for LiF
- 2.9.2. Import the energy-volume scan into ParAMS
- 2.9.3. Import experimental formation enthalpy into ParAMS
- 2.9.4. Import experimental F₂ bond length
- 2.9.5. Job-dependent engine settings (k-space)
- 2.9.6. Set parameters to optimize and their ranges
- 2.9.7. Set the optimizer settings
- 2.9.8. Run the xTB parametrization
- 2.9.9. Results of the xTB parametrization
- 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