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 | Cc (9) | 10.596 | 9.291 | 12.437 | 90.00 | 92.81 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.778 | 9.060 | 12.569 | 90.00 | 92.51 | 90.00 | -874.851 eV | 0.91% | Download CIF |
| MACE-OFF | Cc (9) | 10.397 | 9.170 | 12.379 | 90.00 | 93.12 | 90.00 | -101425.807 kJ/mol | 0.64% | Download CIF |
| UMA | Cc (9) | 10.676 | 9.270 | 12.368 | 90.00 | 92.39 | 90.00 | -872.569 eV | 0.29% | Download CIF |
| GAFF+MACE | Cc (9) | 10.767 | 9.024 | 12.679 | 90.00 | 94.15 | 90.00 | -874.848 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.370 | 9.177 | 12.432 | 90.00 | 94.87 | 90.00 | -101425.798 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA Best | Cc (9) | 10.605 | 9.320 | 12.449 | 90.00 | 94.51 | 90.00 | -872.483 eV | 0.24% | 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.