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 | P-1 (2) | 8.603 | 9.774 | 14.322 | 86.59 | 78.34 | 72.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.331 | 9.806 | 14.166 | 84.16 | 78.24 | 74.12 | -743.224 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 8.482 | 9.606 | 13.860 | 87.75 | 77.45 | 73.71 | -91258.583 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 8.595 | 9.766 | 14.300 | 86.66 | 78.38 | 72.88 | -739.663 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.339 | 9.817 | 14.126 | 83.97 | 78.28 | 74.43 | -743.229 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.487 | 9.639 | 13.738 | 87.74 | 77.79 | 73.65 | -91258.510 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.620 | 9.741 | 14.018 | 86.65 | 78.57 | 73.53 | -739.618 eV | 0.53% | 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.