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) | 9.269 | 9.427 | 9.608 | 76.00 | 62.89 | 89.87 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.279 | 9.339 | 9.448 | 76.11 | 62.24 | 89.70 | -474.365 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 9.000 | 9.099 | 9.249 | 115.70 | 102.63 | 92.06 | -50831.459 kJ/mol | 9.25% | Download CIF |
| UMA | P-1 (2) | 9.187 | 9.294 | 9.470 | 75.46 | 63.13 | 89.50 | -472.158 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.176 | 9.231 | 9.454 | 79.67 | 62.79 | 77.69 | -474.417 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.837 | 9.027 | 9.286 | 116.47 | 95.09 | 98.10 | -50831.463 kJ/mol | 9.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.162 | 9.285 | 9.410 | 117.43 | 92.16 | 101.01 | -472.060 eV | 8.36% | 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.