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) | 7.375 | 10.770 | 16.906 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.352 | 10.557 | 16.497 | 90.00 | 90.00 | 90.00 | -905.999 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 7.508 | 9.851 | 17.021 | 90.00 | 90.00 | 90.00 | -105572.694 kJ/mol | 1.84% | Download CIF |
| UMA Best | P212121 (19) | 7.270 | 10.656 | 16.916 | 90.00 | 90.00 | 90.00 | -903.089 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.256 | 9.389 | 16.517 | 90.00 | 90.00 | 90.00 | -905.844 eV | 4.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.680 | 9.650 | 16.958 | 90.00 | 90.00 | 90.00 | -105572.697 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.982 | 9.734 | 16.936 | 90.00 | 90.00 | 90.00 | -902.943 eV | 3.01% | 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.