Fig. 7: Performance of the Δ-ML approach131 for the computation of lattice energies for a series of co-crystals of paracetamol with either oxalic acid, naphtalene, phenazine, or theophyllin. | Communications Chemistry

Fig. 7: Performance of the Δ-ML approach131 for the computation of lattice energies for a series of co-crystals of paracetamol with either oxalic acid, naphtalene, phenazine, or theophyllin.

From: Deciphering the complexities of crystalline state(s) with molecular simulations

Fig. 7

a Parity plot for the baseline method (DFTB+D4) and for the Δ-ML lattice energies per molecule for both single-component and co-crystals against the target level of theory (PBE(0)+MBD). b Overlay of the optimized experimental naphtalene: paracetamol co-crystal at the target level (green), baseline level (gray) and Δ-ML (blue). Adapted from J. Chem. Theory Comput. 2022, 18, 4586.

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