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) | 7.450 | 21.227 | 7.302 | 90.00 | 95.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.360 | 21.876 | 7.690 | 90.00 | 95.52 | 90.00 | -546.952 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.212 | 20.525 | 6.427 | 90.00 | 103.97 | 90.00 | -86350.686 kJ/mol | 3.91% | Download CIF |
| UMA Best | P21/c (14) | 7.424 | 21.259 | 7.297 | 90.00 | 95.21 | 90.00 | -769.492 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.323 | 21.584 | 7.298 | 90.00 | 96.05 | 90.00 | -771.406 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.351 | 21.174 | 7.007 | 90.00 | 95.15 | 90.00 | -87074.713 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.403 | 21.259 | 7.284 | 90.00 | 96.68 | 90.00 | -769.451 eV | 0.32% | 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.