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

Abstract

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).

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