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) | 7.803 | 7.860 | 10.961 | 77.19 | 82.16 | 68.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.594 | 7.862 | 10.761 | 74.74 | 87.15 | 72.47 | -378.643 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.487 | 7.657 | 10.956 | 83.46 | 76.23 | 68.86 | -53691.107 kJ/mol | 2.25% | Download CIF |
| UMA Best | P-1 (2) | 7.810 | 7.863 | 10.972 | 77.20 | 82.16 | 68.87 | -377.742 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.488 | 7.565 | 11.096 | 79.59 | 74.21 | 72.96 | -378.652 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.531 | 7.858 | 10.472 | 75.30 | 78.72 | 67.40 | -53691.093 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.716 | 8.039 | 10.759 | 77.37 | 78.30 | 66.41 | -377.729 eV | 1.48% | 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.