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) | 10.442 | 6.004 | 13.450 | 90.00 | 105.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.943 | 5.560 | 13.526 | 90.00 | 105.73 | 90.00 | -515.025 eV | 2.16% | Download CIF |
| MACE-OFF | P21 (4) | 10.145 | 5.741 | 13.404 | 90.00 | 104.69 | 90.00 | -57292.199 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 10.373 | 5.947 | 13.435 | 90.00 | 105.17 | 90.00 | -512.590 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 10.033 | 5.477 | 13.692 | 90.00 | 107.10 | 90.00 | -515.030 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.315 | 5.631 | 13.418 | 90.00 | 105.52 | 90.00 | -57292.140 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 10.447 | 5.799 | 13.460 | 90.00 | 105.78 | 90.00 | -512.541 eV | 0.63% | 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.