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) | 5.263 | 8.591 | 20.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.407 | 8.909 | 20.174 | 90.00 | 90.00 | 90.00 | -602.117 eV | 1.25% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.287 | 8.530 | 19.888 | 90.00 | 90.00 | 90.00 | -117715.891 kJ/mol | 0.61% | Download CIF |
| UMA | P212121 (19) | 5.350 | 8.720 | 20.689 | 90.00 | 90.00 | 90.00 | -599.985 eV | 0.77% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.899 | 9.468 | 17.592 | 90.00 | 90.00 | 90.00 | -602.311 eV | 6.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.321 | 9.301 | 18.681 | 90.00 | 90.00 | 90.00 | -117716.008 kJ/mol | 2.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.257 | 8.793 | 20.887 | 90.00 | 90.00 | 90.00 | -599.944 eV | 0.81% | 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.