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 | P212121 (19) | 6.302 | 9.048 | 27.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.244 | 9.057 | 28.125 | 90.00 | 90.00 | 90.00 | -1091.580 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 6.249 | 8.966 | 27.252 | 90.00 | 90.00 | 90.00 | -108334.507 kJ/mol | 0.38% | Download CIF |
| UMA Best | P212121 (19) | 6.305 | 9.050 | 27.408 | 90.00 | 90.00 | 90.00 | -1087.494 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.268 | 9.388 | 26.919 | 90.00 | 90.00 | 90.00 | -1091.121 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.220 | 9.136 | 26.633 | 90.00 | 90.00 | 90.00 | -108334.430 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.306 | 9.160 | 26.985 | 90.00 | 90.00 | 90.00 | -1087.418 eV | 0.47% | 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.