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) | 7.915 | 9.368 | 21.643 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.915 | 9.368 | 21.643 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 7.691 | 9.188 | 21.073 | 90.00 | 90.00 | 90.00 | -107958.724 kJ/mol | 1.23% | Download CIF |
| UMA | P212121 (19) | 7.913 | 9.367 | 21.636 | 90.00 | 90.00 | 90.00 | -1057.006 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.522 | 9.010 | 21.514 | 90.00 | 90.00 | 90.00 | -1055.837 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.589 | 9.061 | 21.624 | 90.00 | 90.00 | 90.00 | -107958.504 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.702 | 9.205 | 21.580 | 90.00 | 90.00 | 90.00 | -1056.676 eV | 0.78% | 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.