This record containes all the data associated with the OFF--ON database. It contains four categories of files:

- xyz structures and their related DFT/DFTB energies computed at the PBE0-D3/def2-svp and DFTB3/3ob level of theory. The xyzzy structures are compressed in zip files.
- Compressed chemiscope.json.gz files containing json files for vizualization with Chemiscope, which can be uploaded to https://chemiscope.org/ for visualization
- Input files used for DFTB and DFT (with the respective DFTB+ and Terachem softwares) if anyone want to reinforce the database in the future
- A python script used to normalize the energies, that are then used to train the LKR--OMP model 

We can note that the equilibrium (eqm) and ou-of-equilibrium (out-of-eqm) are provided in two disctinct type of files.
It thus enables any user to focus either on the chemical diversity or on the conformational sampling, with respect of how the database was curated according to the main paper.