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) | 5.565 | 7.873 | 12.642 | 88.32 | 78.69 | 80.92 | - | - | Download CIF |
| MACE | P-1 (2) | 5.540 | 7.989 | 12.726 | 88.09 | 79.60 | 79.02 | -385.896 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.439 | 7.454 | 13.074 | 88.83 | 81.71 | 81.87 | -29879.206 kJ/mol | 2.25% | Download CIF |
| UMA | P-1 (2) | 5.607 | 7.873 | 12.958 | 88.47 | 80.88 | 81.10 | -384.930 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.469 | 7.994 | 12.806 | 87.23 | 80.49 | 76.33 | -385.902 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.429 | 7.745 | 12.627 | 88.61 | 80.18 | 78.93 | -30594.152 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 5.567 | 7.930 | 12.857 | 88.53 | 80.94 | 80.33 | -384.956 eV | 0.69% | 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.