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 | P212121 (19) | 5.146 | 6.128 | 21.383 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.154 | 6.029 | 20.856 | 90.00 | 90.00 | 90.00 | -440.310 eV | 0.71% | Download CIF |
| MACE-OFF | P212121 (19) | 5.286 | 5.909 | 20.033 | 90.00 | 90.00 | 90.00 | -61789.639 kJ/mol | 2.10% | Download CIF |
| UMA Best | P212121 (19) | 5.130 | 6.121 | 21.306 | 90.00 | 90.00 | 90.00 | -439.482 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.252 | 5.939 | 20.756 | 90.00 | 90.00 | 90.00 | -440.325 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.235 | 5.949 | 20.139 | 90.00 | 90.00 | 90.00 | -61789.626 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.39% | 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.