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) | 8.947 | 9.936 | 10.808 | 65.19 | 81.86 | 77.12 | - | - | Download CIF |
| MACE | P-1 (2) | 8.969 | 9.751 | 10.600 | 63.49 | 82.38 | 75.98 | -550.189 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 8.592 | 9.757 | 10.739 | 63.68 | 80.26 | 75.19 | -66196.294 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 8.880 | 9.854 | 10.734 | 64.67 | 81.30 | 76.80 | -546.930 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.932 | 9.803 | 10.575 | 63.16 | 82.47 | 75.53 | -550.186 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.644 | 9.804 | 10.639 | 63.54 | 79.14 | 75.68 | -66196.278 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.895 | 9.938 | 10.699 | 63.81 | 80.87 | 77.72 | -546.821 eV | 0.54% | 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.