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 | Cc (9) | 3.768 | 27.344 | 10.129 | 90.00 | 96.20 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 3.766 | 26.733 | 10.071 | 90.00 | 96.45 | 90.00 | -675.302 eV | 0.51% | Download CIF |
| MACE-OFF | Cc (9) | 3.634 | 27.203 | 9.903 | 90.00 | 93.41 | 90.00 | -88161.782 kJ/mol | 1.31% | Download CIF |
| UMA Best | Cc (9) | 3.773 | 27.337 | 10.138 | 90.00 | 96.13 | 90.00 | -673.179 eV | 0.05% | Download CIF |
| GAFF+MACE | Cc (9) | 3.795 | 26.282 | 10.143 | 90.00 | 95.31 | 90.00 | -675.295 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.659 | 26.931 | 10.067 | 90.00 | 92.57 | 90.00 | -88161.715 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Cc (9) | 3.813 | 27.040 | 10.230 | 90.00 | 94.00 | 90.00 | -673.085 eV | 0.75% | 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.