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) | 9.191 | 11.212 | 15.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.081 | 11.084 | 14.852 | 90.00 | 90.00 | 90.00 | -1108.989 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 8.862 | 11.120 | 14.938 | 90.00 | 90.00 | 90.00 | -114827.166 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 9.194 | 11.217 | 15.142 | 90.00 | 90.00 | 90.00 | -1104.339 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.338 | 10.658 | 14.662 | 90.00 | 90.00 | 90.00 | -1108.965 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.127 | 10.722 | 15.244 | 90.00 | 90.00 | 90.00 | -114827.010 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.258 | 10.890 | 15.389 | 90.00 | 90.00 | 90.00 | -1104.026 eV | 0.88% | 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.