HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbcn (60) | 17.904 | 11.057 | 17.285 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 18.025 | 10.394 | 17.153 | 90.00 | 90.00 | 90.00 | -2285.415 eV | 1.24% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.525 | 10.856 | 17.121 | 90.00 | 90.00 | 90.00 | -298105.692 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbcn (60) | 17.817 | 11.051 | 17.296 | 90.00 | 90.00 | 90.00 | -2272.038 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbcn (60) | 18.113 | 10.209 | 17.249 | 90.00 | 90.00 | 90.00 | -2285.170 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.796 | 10.437 | 17.268 | 90.00 | 90.00 | 90.00 | -298105.835 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbcn (60) | 18.213 | 10.660 | 17.480 | 90.00 | 90.00 | 90.00 | -2271.864 eV | 1.07% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.