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 | P-1 (2) | 7.500 | 11.992 | 14.111 | 90.87 | 93.53 | 107.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.854 | 11.968 | 13.596 | 90.22 | 92.32 | 106.10 | -794.823 eV | 1.69% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.537 | 11.998 | 13.848 | 90.84 | 92.99 | 106.76 | -105194.366 kJ/mol | 0.48% | Download CIF |
| UMA | P-1 (2) | 7.679 | 12.101 | 14.166 | 90.88 | 93.82 | 107.10 | -790.397 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.686 | 12.034 | 13.734 | 93.79 | 95.75 | 102.53 | -794.776 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.057 | 11.707 | 14.947 | 79.79 | 80.72 | 84.28 | -105194.054 kJ/mol | 6.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.321 | 11.822 | 15.101 | 79.74 | 80.70 | 84.96 | -790.036 eV | 6.07% | 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.