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) | 5.636 | 8.160 | 36.794 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.335 | 8.508 | 36.809 | 90.00 | 90.00 | 90.00 | -1193.765 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 5.467 | 8.179 | 36.584 | 90.00 | 90.00 | 90.00 | -144693.145 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 5.629 | 8.152 | 36.788 | 90.00 | 90.00 | 90.00 | -1188.970 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.192 | 8.779 | 36.756 | 90.00 | 90.00 | 90.00 | -1193.759 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.358 | 8.398 | 36.692 | 90.00 | 90.00 | 90.00 | -144693.186 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.077 | 9.360 | 36.259 | 90.00 | 90.00 | 90.00 | -1188.689 eV | 4.35% | 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.