Dataset in support of the thesis 'Characterising the energy landscapes of molecular organic crystals'

Contains computational data described in the thesis, including:
- Threshold sampling with supercells and non-supercells, parallel trajectories, and convergence monitoring
- Transferable delta-ML potentials trained on CSP structures and re-ranked landscapes
- Geometry optimisation results using MACE potentials trained from CSP structures

For results that were published the computational data is stored with the corresponding publication record (see the linked datasets).