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) | 5.998 | 8.532 | 17.829 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.879 | 8.612 | 17.144 | 90.00 | 90.00 | 90.00 | -629.133 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 5.885 | 8.509 | 16.946 | 90.00 | 90.00 | 90.00 | -89068.972 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 5.989 | 8.349 | 17.793 | 90.00 | 90.00 | 90.00 | -628.039 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.919 | 8.527 | 18.049 | 90.00 | 90.00 | 90.00 | -629.140 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.677 | 8.527 | 18.309 | 90.00 | 90.00 | 90.00 | -89068.061 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.078 | 8.340 | 19.033 | 90.00 | 90.00 | 90.00 | -626.990 eV | 1.72% | 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.