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 | Fdd2 (43) | 24.398 | 24.914 | 7.202 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 24.007 | 24.574 | 7.390 | 90.00 | 90.00 | 90.00 | -2912.431 eV | 0.93% | Download CIF |
| MACE-OFF | Fdd2 (43) | 23.957 | 24.443 | 7.027 | 90.00 | 90.00 | 90.00 | -315606.807 kJ/mol | 1.02% | Download CIF |
| UMA Best | Fdd2 (43) | 24.400 | 24.912 | 7.202 | 90.00 | 90.00 | 90.00 | -2903.479 eV | 0.00% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 23.881 | 24.546 | 7.392 | 90.00 | 90.00 | 90.00 | -2912.213 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 23.834 | 24.598 | 7.029 | 90.00 | 90.00 | 90.00 | -315606.785 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 24.484 | 24.784 | 7.218 | 90.00 | 90.00 | 90.00 | -2902.928 eV | 0.18% | 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.