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) | 7.362 | 8.557 | 10.882 | 107.39 | 94.15 | 103.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.233 | 8.245 | 11.071 | 107.69 | 94.16 | 103.89 | -409.221 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.402 | 8.366 | 10.762 | 108.76 | 96.70 | 104.47 | -49511.180 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.368 | 8.562 | 10.890 | 107.41 | 94.17 | 103.69 | -408.216 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.108 | 8.157 | 11.429 | 106.85 | 92.25 | 106.88 | -409.220 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.376 | 8.379 | 10.714 | 110.23 | 94.97 | 105.61 | -49511.197 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.221 | 8.494 | 11.485 | 108.99 | 90.23 | 107.62 | -408.050 eV | 2.24% | 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.