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) | 8.038 | 12.542 | 13.677 | 97.30 | 98.33 | 94.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.973 | 12.374 | 13.577 | 97.98 | 98.41 | 95.10 | -955.382 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.902 | 12.336 | 13.350 | 96.74 | 98.70 | 95.03 | -87121.356 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.040 | 12.547 | 13.682 | 97.31 | 98.33 | 94.87 | -951.540 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.990 | 12.242 | 13.572 | 98.81 | 97.99 | 94.58 | -955.355 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.815 | 12.427 | 13.306 | 96.49 | 99.05 | 94.26 | -87121.340 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.952 | 12.601 | 13.630 | 97.14 | 98.23 | 94.30 | -951.525 eV | 0.39% | 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.