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) | 5.531 | 13.894 | 23.168 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.381 | 13.967 | 22.211 | 90.00 | 90.00 | 90.00 | -1143.614 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 5.438 | 13.657 | 22.794 | 90.00 | 90.00 | 90.00 | -163635.516 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 5.536 | 13.932 | 23.204 | 90.00 | 90.00 | 90.00 | -1139.165 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.352 | 14.198 | 21.979 | 90.00 | 90.00 | 90.00 | -1143.394 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.416 | 14.116 | 22.337 | 90.00 | 90.00 | 90.00 | -163635.169 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.523 | 14.271 | 22.751 | 90.00 | 90.00 | 90.00 | -1138.863 eV | 0.78% | 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.