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) | 5.787 | 10.642 | 6.815 | 90.00 | 102.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.871 | 10.494 | 6.368 | 90.00 | 105.65 | 90.00 | -259.943 eV | 1.82% | Download CIF |
| MACE-OFF | P21 (4) | 5.761 | 10.515 | 6.910 | 90.00 | 102.17 | 90.00 | -45192.528 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 5.839 | 10.704 | 6.850 | 90.00 | 102.83 | 90.00 | -259.443 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 5.904 | 10.471 | 6.417 | 90.00 | 106.67 | 90.00 | -259.935 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.686 | 10.469 | 6.948 | 90.00 | 102.27 | 90.00 | -45192.517 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 5.886 | 10.769 | 6.875 | 90.00 | 104.95 | 90.00 | -259.430 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.