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) | 8.209 | 9.916 | 27.474 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.213 | 9.923 | 27.504 | 90.00 | 90.00 | 90.00 | -1506.467 eV | 0.04% | Download CIF |
| MACE-OFF | P212121 (19) | 8.095 | 9.797 | 27.108 | 90.00 | 90.00 | 90.00 | -145838.349 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 8.211 | 9.919 | 27.479 | 90.00 | 90.00 | 90.00 | -1500.463 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.180 | 10.015 | 27.367 | 90.00 | 90.00 | 90.00 | -1506.501 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.027 | 9.809 | 27.165 | 90.00 | 90.00 | 90.00 | -145838.393 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.163 | 10.010 | 27.277 | 90.00 | 90.00 | 90.00 | -1500.425 eV | 0.37% | 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.