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) | 6.123 | 10.405 | 22.394 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.884 | 10.192 | 22.472 | 90.00 | 90.00 | 90.00 | -883.321 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 6.421 | 10.668 | 22.261 | 90.00 | 90.00 | 90.00 | -175977.924 kJ/mol | 1.33% | Download CIF |
| UMA | P212121 (19) | 6.218 | 10.586 | 22.756 | 90.00 | 90.00 | 90.00 | -875.738 eV | 0.82% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 6.029 | 10.269 | 22.397 | 90.00 | 90.00 | 90.00 | -883.427 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.395 | 10.434 | 22.762 | 90.00 | 90.00 | 90.00 | -175977.723 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.348 | 10.412 | 22.890 | 90.00 | 90.00 | 90.00 | -875.425 eV | 0.99% | 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.