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 | P212121 (19) | 14.353 | 15.089 | 20.050 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 13.897 | 14.939 | 19.486 | 90.00 | 90.00 | 90.00 | -2819.851 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 14.080 | 14.877 | 19.476 | 90.00 | 90.00 | 90.00 | -311664.349 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 14.305 | 15.078 | 19.967 | 90.00 | 90.00 | 90.00 | -2809.718 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 14.329 | 14.994 | 18.908 | 90.00 | 90.00 | 90.00 | -2819.884 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 14.536 | 14.924 | 18.693 | 90.00 | 90.00 | 90.00 | -311664.373 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 14.766 | 15.089 | 19.065 | 90.00 | 90.00 | 90.00 | -2809.286 eV | 1.30% | 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.