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) | 8.035 | 8.628 | 9.363 | 82.07 | 85.17 | 80.17 | - | - | Download CIF |
| MACE | P-1 (2) | 7.841 | 8.408 | 10.357 | 99.14 | 96.58 | 91.26 | -435.984 eV | 6.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.980 | 8.805 | 9.092 | 82.62 | 81.47 | 76.32 | -56753.302 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 8.037 | 8.637 | 9.370 | 82.03 | 85.11 | 80.23 | -435.448 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.166 | 8.225 | 10.640 | 102.88 | 102.39 | 94.70 | -436.000 eV | 8.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.123 | 8.827 | 8.977 | 79.82 | 79.79 | 73.37 | -56753.293 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.377 | 8.930 | 9.071 | 80.53 | 80.30 | 72.20 | -435.401 eV | 3.14% | 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.