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) | 6.040 | 14.341 | 20.634 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.831 | 14.259 | 20.178 | 90.00 | 90.00 | 90.00 | -1172.210 eV | 1.04% | Download CIF |
| MACE-OFF | P212121 (19) | 5.970 | 14.097 | 20.220 | 90.00 | 90.00 | 90.00 | -123120.641 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 6.042 | 14.344 | 20.639 | 90.00 | 90.00 | 90.00 | -1167.593 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.923 | 14.072 | 20.018 | 90.00 | 90.00 | 90.00 | -1172.173 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.021 | 13.996 | 20.094 | 90.00 | 90.00 | 90.00 | -123120.640 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.078 | 14.155 | 20.432 | 90.00 | 90.00 | 90.00 | -1167.489 eV | 0.48% | 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.