miniff issueshttps://gitlab.kwant-project.org/qt/miniff/-/issues2021-05-25T13:27:41Zhttps://gitlab.kwant-project.org/qt/miniff/-/issues/15Tutorials2021-05-25T13:27:41ZArtem PulkinTutorialsWe are lacking tutorials and we are working on designing them.
**What do we need to cover?**
1. Introduce basic concepts
1. function fitting: the most abstract view on the problem and the implemented solution.
Tutorials: `f...We are lacking tutorials and we are working on designing them.
**What do we need to cover?**
1. Introduce basic concepts
1. function fitting: the most abstract view on the problem and the implemented solution.
Tutorials: `fitting_1d_function.rst`.
2. neural networks: how do they enter in function fitting
3. atomic structure and classical potentials: what are atomic coordinates, energy functionals, forces, stress, boundary conditions and more
`intro.rst`
4. descriptors: what is their meaning
Tutorials: `computing_descriptors.rst`.
2. High-level usage of the package
1. data organization: what data pieces do we need and where do they go
2. fetching atomic structure data: how to collect coordinates and energies
3. normalization: demonstrate possible approaches
4. energy gradients: how they assist in fitting
5. beyond: charges, partial energies, Hamiltonian matrix elements: what can we fit beyond energies and how it is done
6. fitting and testing: example
7. using the obtained fit: how individual coordinates are turned into descriptors, propagated and differentiated for energy gradients
3. Low-level usage of the package
1. code organization: how the code is structured, what belong to where and how individual modules are related
2. potentials and cython: how to implement your own potential/descriptor
**How the above is presented?**
Tutorials will be a part of the documentation.Artem PulkinArtem Pulkinhttps://gitlab.kwant-project.org/qt/miniff/-/issues/4Publish in package indexes2020-12-14T12:41:46ZArtem PulkinPublish in package indexesSubj.Subj.