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) | 7.296 | 11.177 | 14.747 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.006 | 10.642 | 14.025 | 90.00 | 90.00 | 90.00 | -761.807 eV | 2.28% | Download CIF |
| MACE-OFF | P212121 (19) | 7.202 | 10.900 | 13.990 | 90.00 | 90.00 | 90.00 | -79037.046 kJ/mol | 1.48% | Download CIF |
| UMA Best | P212121 (19) | 7.289 | 11.035 | 14.548 | 90.00 | 90.00 | 90.00 | -758.517 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.386 | 9.620 | 18.406 | 90.00 | 90.00 | 90.00 | -760.620 eV | 8.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.610 | 10.028 | 17.527 | 90.00 | 90.00 | 90.00 | -79034.611 kJ/mol | 6.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.480 | 9.582 | 19.395 | 90.00 | 90.00 | 90.00 | -757.119 eV | 9.49% | 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.