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) | 8.820 | 8.962 | 12.970 | 93.13 | 94.50 | 93.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.682 | 8.823 | 12.504 | 92.07 | 92.44 | 92.71 | -708.992 eV | 1.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.667 | 8.761 | 12.666 | 92.28 | 94.19 | 94.38 | -81067.662 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 8.798 | 8.944 | 12.918 | 93.15 | 94.48 | 93.84 | -705.227 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.634 | 8.755 | 12.580 | 91.74 | 93.29 | 97.08 | -708.929 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.646 | 8.696 | 12.713 | 91.72 | 93.96 | 95.23 | -81067.661 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.742 | 8.804 | 13.083 | 92.50 | 94.62 | 94.37 | -705.159 eV | 0.70% | 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.