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) | 7.659 | 13.697 | 14.317 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.879 | 12.332 | 15.114 | 90.00 | 90.00 | 90.00 | -962.958 eV | 4.29% | Download CIF |
| MACE-OFF | P212121 (19) | 7.432 | 13.393 | 13.945 | 90.00 | 90.00 | 90.00 | -130624.904 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 7.611 | 13.655 | 14.258 | 90.00 | 90.00 | 90.00 | -959.183 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.170 | 12.382 | 14.545 | 90.00 | 90.00 | 90.00 | -962.740 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.458 | 13.314 | 13.890 | 90.00 | 90.00 | 90.00 | -130624.938 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.604 | 13.583 | 14.175 | 90.00 | 90.00 | 90.00 | -959.199 eV | 0.42% | 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.