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) | 7.974 | 5.572 | 16.450 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.990 | 5.524 | 16.715 | 90.00 | 93.30 | 90.00 | -494.276 eV | 0.60% | Download CIF |
| MACE-OFF | P21 (4) | 7.947 | 5.469 | 16.301 | 90.00 | 95.41 | 90.00 | -52700.443 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21 (4) | 7.990 | 5.581 | 16.499 | 90.00 | 95.01 | 90.00 | -493.027 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 7.203 | 5.528 | 18.922 | 90.00 | 100.96 | 90.00 | -493.974 eV | 4.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.125 | 5.452 | 18.390 | 90.00 | 99.56 | 90.00 | -52700.162 kJ/mol | 4.52% | Download CIF |
| GAFF+UMA | P21 (4) | 7.254 | 5.673 | 18.591 | 90.00 | 100.49 | 90.00 | -492.678 eV | 4.48% | 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.