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) | 8.600 | 10.087 | 10.843 | 67.34 | 89.56 | 89.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.701 | 9.947 | 10.422 | 114.42 | 91.20 | 94.24 | -534.679 eV | 6.03% | Download CIF |
| MACE-OFF | P-1 (2) | 8.154 | 10.061 | 10.611 | 66.79 | 89.72 | 83.30 | -67296.508 kJ/mol | 1.90% | Download CIF |
| UMA Best | P-1 (2) | 8.589 | 10.028 | 10.804 | 67.15 | 89.82 | 89.04 | -534.575 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.568 | 10.052 | 10.350 | 114.87 | 90.15 | 96.22 | -534.678 eV | 5.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.034 | 10.072 | 10.766 | 66.03 | 89.86 | 82.12 | -67296.513 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.433 | 10.162 | 10.662 | 114.17 | 90.31 | 93.77 | -534.510 eV | 5.53% | 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.