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 (4) | 10.924 | 7.172 | 12.651 | 90.00 | 105.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.768 | 7.147 | 12.401 | 90.00 | 106.82 | 90.00 | -628.077 eV | 0.78% | Download CIF |
| MACE-OFF | P21 (4) | 10.511 | 6.977 | 12.454 | 90.00 | 106.01 | 90.00 | -67813.495 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 10.842 | 7.134 | 12.584 | 90.00 | 105.19 | 90.00 | -626.410 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 10.677 | 7.144 | 12.551 | 90.00 | 107.69 | 90.00 | -627.835 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.555 | 6.968 | 12.494 | 90.00 | 107.62 | 90.00 | -67813.489 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 10.730 | 7.065 | 12.679 | 90.00 | 107.66 | 90.00 | -626.388 eV | 0.81% | 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.