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) | 11.430 | 13.672 | 21.950 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.999 | 13.477 | 21.911 | 90.00 | 90.00 | 90.00 | -2182.378 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 11.002 | 13.517 | 21.240 | 90.00 | 90.00 | 90.00 | -257869.534 kJ/mol | 1.35% | Download CIF |
| UMA Best | P212121 (19) | 11.380 | 13.696 | 21.900 | 90.00 | 90.00 | 90.00 | -2172.944 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.903 | 13.474 | 22.261 | 90.00 | 90.00 | 90.00 | -2182.398 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.943 | 13.674 | 21.684 | 90.00 | 90.00 | 90.00 | -257868.911 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.149 | 13.763 | 22.025 | 90.00 | 90.00 | 90.00 | -2172.523 eV | 0.58% | 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.