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 | P1 (1) | 7.530 | 11.991 | 16.494 | 90.04 | 93.56 | 91.66 | - | - | Download CIF |
| MACE | P1 (1) | 7.294 | 12.264 | 15.237 | 94.75 | 92.48 | 90.17 | -933.404 eV | 2.85% | Download CIF |
| MACE-OFF | P1 (1) | 7.369 | 11.820 | 16.226 | 91.71 | 94.82 | 91.80 | -85061.540 kJ/mol | 1.15% | Download CIF |
| UMA Best | P1 (1) | 7.534 | 11.996 | 16.502 | 90.09 | 93.56 | 91.64 | -929.571 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 7.450 | 11.952 | 15.949 | 88.45 | 83.61 | 79.09 | -932.911 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.398 | 11.977 | 16.037 | 87.64 | 82.66 | 79.63 | -85061.930 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P1 (1) | 7.506 | 12.061 | 16.217 | 87.32 | 83.08 | 79.84 | -930.109 eV | 2.75% | 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.