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) | 12.312 | 7.901 | 17.304 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.980 | 7.636 | 17.355 | 90.00 | 97.72 | 90.00 | -1125.125 eV | 1.07% | Download CIF |
| MACE-OFF | P21 (4) | 12.071 | 7.752 | 16.939 | 90.00 | 98.66 | 90.00 | -145062.642 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 12.315 | 7.902 | 17.308 | 90.00 | 97.57 | 90.00 | -1122.624 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.092 | 7.631 | 17.226 | 90.00 | 95.21 | 90.00 | -1125.060 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.150 | 7.830 | 16.727 | 90.00 | 96.32 | 90.00 | -145062.471 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 12.423 | 7.931 | 17.000 | 90.00 | 95.00 | 90.00 | -1122.378 eV | 0.74% | 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.