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) | 7.790 | 8.010 | 13.200 | 96.50 | 92.70 | 107.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.057 | 8.171 | 13.066 | 89.88 | 82.95 | 87.08 | -505.037 eV | 5.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.350 | 8.186 | 10.439 | 82.28 | 75.80 | 89.50 | -70572.851 kJ/mol | 9.34% | Download CIF |
| UMA Best | P-1 (2) | 7.789 | 8.001 | 13.193 | 96.47 | 92.70 | 107.44 | -502.506 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.058 | 8.174 | 13.059 | 89.88 | 82.95 | 87.11 | -505.037 eV | 5.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.669 | 7.935 | 12.916 | 97.42 | 93.41 | 105.36 | -70966.440 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.804 | 7.957 | 13.142 | 96.30 | 92.35 | 107.07 | -502.494 eV | 0.30% | 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.