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) | 5.367 | 14.088 | 11.029 | 90.00 | 94.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.336 | 13.914 | 10.724 | 90.00 | 93.74 | 90.00 | -574.795 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 5.278 | 13.915 | 10.887 | 90.00 | 93.45 | 90.00 | -63295.825 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21 (4) | 5.369 | 14.096 | 11.035 | 90.00 | 94.06 | 90.00 | -572.677 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 5.301 | 13.773 | 10.744 | 90.00 | 95.17 | 90.00 | -574.651 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.253 | 13.839 | 10.888 | 90.00 | 94.81 | 90.00 | -63295.826 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 5.381 | 13.956 | 11.071 | 90.00 | 96.09 | 90.00 | -572.653 eV | 0.45% | 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.