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) | 5.581 | 12.594 | 26.723 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.497 | 12.514 | 26.097 | 90.00 | 90.00 | 90.00 | -1255.971 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 5.362 | 12.291 | 26.719 | 90.00 | 90.00 | 90.00 | -145553.827 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 5.582 | 12.596 | 26.733 | 90.00 | 90.00 | 90.00 | -1250.593 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.471 | 12.460 | 26.257 | 90.00 | 90.00 | 90.00 | -1255.831 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.351 | 12.255 | 26.710 | 90.00 | 90.00 | 90.00 | -145553.849 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.575 | 12.460 | 26.815 | 90.00 | 90.00 | 90.00 | -1250.509 eV | 0.25% | 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.