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 | P21212 (18) | 16.144 | 17.643 | 6.601 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 15.664 | 17.456 | 6.271 | 90.00 | 90.00 | 90.00 | -1216.176 eV | 1.51% | Download CIF |
| MACE-OFF | P21212 (18) | 15.754 | 17.236 | 6.564 | 90.00 | 90.00 | 90.00 | -111322.244 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21212 (18) | 16.151 | 17.650 | 6.602 | 90.00 | 90.00 | 90.00 | -1211.054 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 16.939 | 17.549 | 6.313 | 90.00 | 90.00 | 90.00 | -1215.717 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 16.797 | 17.129 | 6.519 | 90.00 | 90.00 | 90.00 | -111321.508 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21212 (18) | 17.079 | 17.624 | 6.522 | 90.00 | 90.00 | 90.00 | -1209.774 eV | 1.18% | 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.