Molecular Crystals¶
X23¶
Summary¶
Performance in predicting lattice energies for 23 molecular crystals.
Metrics¶
Lattice energy error
Accuracy of lattice energy predictions.
For each molecular crystal, lattice energy is calculated by taking the difference between the energy of the solid molecular crystal divided by the number of molecules it comprises, and the energy of the isolated molecule. This is compared to the reference lattice energy.
Computational cost¶
Low: tests are likely to take less than a minute to run on CPU.
Data availability¶
Input structures:
A. M. Reilly and A. Tkatchenko, Understanding the role of vibrations, exact exchange, and many-body van der waals interactions in the cohesive properties of molecular crystals, The Journal of chemical physics 139 (2013).
Reference data:
Same as input data
PBE-D3(BJ)
DMC-ICE13¶
Summary¶
Performance in predicting formation energies of common ice phases.
Metrics¶
Ice phase mean absolute error
Accuracy of formation energy predictions.
For each ice polymorph, the formation energy is calculated by taking the difference between the energy of the polymorph divided by the number of molecules it comprises, and the energy of the isolated water molecule. This is compared to the reference formation energy.
Computational cost¶
Low: tests are likely to take less than a minute to run on CPU.
Data availability¶
Input structures:
F. Della Pia, A. Zen, D. Alfè, and A. Michaelides, Dmc-ice13: Ambient and high pressure polymorphs of ice from diffusion monte carlo and density functional theory, The Journal of Chemical Physics 157 (2022).
Reference data:
Same as input data
PBE-D3(BJ)