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/c (14) | 11.708 | 15.373 | 16.542 | 90.00 | 134.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.886 | 16.227 | 15.682 | 90.00 | 131.73 | 90.00 | -1413.107 eV | 3.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.124 | 14.696 | 16.105 | 90.00 | 133.58 | 90.00 | -141013.606 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/c (14) | 11.690 | 15.352 | 16.526 | 90.00 | 134.31 | 90.00 | -1411.025 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.928 | 14.400 | 17.014 | 90.00 | 134.51 | 90.00 | -1412.387 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.635 | 14.459 | 16.288 | 90.00 | 134.37 | 90.00 | -141013.282 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.772 | 14.741 | 16.668 | 90.00 | 133.92 | 90.00 | -1410.704 eV | 0.94% | 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.