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) | 7.848 | 8.008 | 8.862 | 63.52 | 87.89 | 61.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.704 | 7.910 | 8.831 | 63.95 | 66.71 | 62.65 | -301.402 eV | 2.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.578 | 7.716 | 8.619 | 64.08 | 67.80 | 61.79 | -35174.370 kJ/mol | 3.62% | Download CIF |
| UMA Best | P-1 (2) | 7.852 | 8.016 | 8.874 | 63.49 | 87.87 | 61.11 | -300.387 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.033 | 8.048 | 8.291 | 67.98 | 63.31 | 61.83 | -301.395 eV | 4.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.750 | 7.916 | 8.304 | 63.06 | 68.59 | 61.14 | -35174.350 kJ/mol | 3.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.066 | 8.195 | 8.289 | 62.34 | 68.30 | 60.59 | -300.384 eV | 3.90% | 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.