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) | 15.568 | 6.632 | 17.108 | 90.00 | 116.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.573 | 6.466 | 17.161 | 90.00 | 114.76 | 90.00 | -1082.404 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 15.339 | 6.550 | 16.947 | 90.00 | 116.75 | 90.00 | -135492.431 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21 (4) | 15.580 | 6.731 | 17.116 | 90.00 | 116.30 | 90.00 | -1077.743 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 15.767 | 6.587 | 16.776 | 90.00 | 117.08 | 90.00 | -1081.923 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.493 | 6.669 | 16.612 | 90.00 | 116.92 | 90.00 | -135492.048 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21 (4) | 15.886 | 6.923 | 16.726 | 90.00 | 117.04 | 90.00 | -1077.309 eV | 1.48% | 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.