janus-tutorials

Note

This repository has been archived. Please refer to https://github.com/stfc/janus-core and https://github.com/stfc/aiida-mlip for up-to-date tutorials.

Set of tutorials to use MLIPs:

• Single Point
• Geometry Optimization
• Molecular Dynamics
• Equation of State
• Phonons

Source code and additional documentation can be found in the janus-core repository.

Tutorials to use MLIPs through AiiDA:

• Setup janus code for aiida-mlip
• Single point calculation
• Geometry optimisation
• High-throughput screening

Source code and additional documentation can be found in the aiida-mlip repository.