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) | 5.970 | 16.175 | 23.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.874 | 15.290 | 24.763 | 90.00 | 90.00 | 90.00 | -1548.344 eV | 1.85% | Download CIF |
| MACE-OFF | P212121 (19) | 5.661 | 15.899 | 23.434 | 90.00 | 90.00 | 90.00 | -177041.751 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 5.911 | 16.064 | 23.846 | 90.00 | 90.00 | 90.00 | -1544.608 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.779 | 15.408 | 24.850 | 90.00 | 90.00 | 90.00 | -1548.310 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.558 | 15.878 | 23.883 | 90.00 | 90.00 | 90.00 | -177041.750 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.756 | 16.051 | 24.160 | 90.00 | 90.00 | 90.00 | -1544.511 eV | 0.97% | 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.