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 | P21/c (14) | 13.601 | 7.865 | 20.079 | 90.00 | 129.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.600 | 7.612 | 19.709 | 90.00 | 131.05 | 90.00 | -1064.375 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 12.993 | 7.742 | 19.180 | 90.00 | 127.83 | 90.00 | -128662.624 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 13.586 | 7.864 | 20.051 | 90.00 | 129.85 | 90.00 | -1059.210 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.593 | 7.629 | 20.123 | 90.00 | 132.33 | 90.00 | -1064.499 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.907 | 7.738 | 19.201 | 90.00 | 127.68 | 90.00 | -128662.763 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.245 | 7.820 | 19.881 | 90.00 | 129.79 | 90.00 | -1058.909 eV | 0.70% | 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.