Miniff is a minimal implementation of neural-network force fields that facilitates computing energies and forces of atomic systems with neural networks.
Miniff implements Behler and Parrinello approach to simulating structures and dynamics of atomic systems. You may want to use it if:
- you are interested in structural properties of a system with many atoms such as a molecule or an amorphous material;
- your system is too large for electronic structure treatment (e.g. density functional theory molecular dynamics);
- no empiric potentials for your system exist...
- ... or the existing empiric potentials are not sufficient to reach the desired tolerances in energies and forces;
- you are interested in machine learning techniques for materials science problems and are looking for a good starting point for your research.
This Wiki serves the purpose of a reference manual to the maintainer(s) of miniff. It provides the following information.
- Implementation and configuration details of certain aspects of the repository such as the documentation setup, versioning, packaging, CI and dependency management.
- Software development and maintenance workflow for miniff.