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) | 6.264 | 14.914 | 23.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.996 | 14.646 | 22.455 | 90.00 | 90.00 | 90.00 | -1414.290 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.050 | 14.539 | 22.368 | 90.00 | 90.00 | 90.00 | -146042.373 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 6.174 | 14.890 | 23.215 | 90.00 | 90.00 | 90.00 | -1409.680 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.004 | 14.642 | 22.379 | 90.00 | 90.00 | 90.00 | -1414.297 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.128 | 14.282 | 22.358 | 90.00 | 90.00 | 90.00 | -146042.270 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.271 | 14.436 | 22.965 | 90.00 | 90.00 | 90.00 | -1409.599 eV | 0.77% | 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.