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) | 6.563 | 10.748 | 22.495 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.170 | 10.943 | 20.274 | 90.00 | 90.00 | 90.00 | -1052.597 eV | 2.94% | Download CIF |
| MACE-OFF | P212121 (19) | 6.511 | 10.102 | 23.258 | 90.00 | 90.00 | 90.00 | -118338.151 kJ/mol | 1.70% | Download CIF |
| UMA Best | P212121 (19) | 6.565 | 10.751 | 22.504 | 90.00 | 90.00 | 90.00 | -1044.610 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.172 | 10.945 | 20.279 | 90.00 | 90.00 | 90.00 | -1052.594 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.526 | 10.087 | 23.172 | 90.00 | 90.00 | 90.00 | -118338.146 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.575 | 10.764 | 22.227 | 90.00 | 90.00 | 90.00 | -1044.598 eV | 0.26% | 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.