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) | 9.516 | 4.990 | 15.970 | 90.00 | 105.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.948 | 5.295 | 16.192 | 90.00 | 105.76 | 90.00 | -444.253 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 9.268 | 4.944 | 16.632 | 90.00 | 106.15 | 90.00 | -93316.079 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.700 | 5.078 | 16.314 | 90.00 | 105.53 | 90.00 | -442.309 eV | 1.00% | Download CIF |
| GAFF+MACE | P21 (4) | 9.956 | 5.330 | 16.440 | 90.00 | 101.59 | 90.00 | -444.413 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.080 | 4.414 | 16.295 | 90.00 | 106.91 | 90.00 | -93316.060 kJ/mol | 3.40% | Download CIF |
| GAFF+UMA | P21 (4) | 9.741 | 5.055 | 16.470 | 90.00 | 106.54 | 90.00 | -442.312 eV | 1.25% | 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.