Initial release (version 0.0.1)

Initial release of the code base that is compatible with schnetpack==2.0.1 and pytorch-lightning<2.0.
Fixed versions of required packages in setup.py to guarantee that a functioning environment can be easily set up by following the installation instructions.
The next release will have relaxed version constraints and it will work with the most up-to-date dependencies (i.e. schnetpack, pytorch-lightning, pytorch etc.).