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) | 5.014 | 8.955 | 18.903 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.927 | 9.030 | 18.104 | 90.00 | 90.00 | 90.00 | -598.814 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 5.039 | 8.897 | 18.313 | 90.00 | 90.00 | 90.00 | -88936.681 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 5.015 | 8.962 | 18.905 | 90.00 | 90.00 | 90.00 | -596.580 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.126 | 9.139 | 17.473 | 90.00 | 90.00 | 90.00 | -598.653 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.147 | 8.711 | 18.216 | 90.00 | 90.00 | 90.00 | -88936.664 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.137 | 8.914 | 18.347 | 90.00 | 90.00 | 90.00 | -596.395 eV | 0.97% | 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.