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) | 8.221 | 11.533 | 31.530 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.023 | 11.148 | 31.193 | 90.00 | 90.00 | 90.00 | -1998.715 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 8.001 | 11.362 | 30.530 | 90.00 | 90.00 | 90.00 | -210911.079 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 8.152 | 11.513 | 31.177 | 90.00 | 90.00 | 90.00 | -1990.778 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.025 | 11.147 | 31.249 | 90.00 | 90.00 | 90.00 | -1998.471 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.010 | 11.401 | 30.394 | 90.00 | 90.00 | 90.00 | -210911.073 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.160 | 11.556 | 30.967 | 90.00 | 90.00 | 90.00 | -1990.762 eV | 0.46% | 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.