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 | P21/c (14) | 6.252 | 4.880 | 24.750 | 90.00 | 94.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.986 | 4.915 | 24.376 | 90.00 | 95.00 | 90.00 | -476.459 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.260 | 4.829 | 24.320 | 90.00 | 95.46 | 90.00 | -65941.907 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 6.267 | 4.902 | 24.785 | 90.00 | 94.49 | 90.00 | -475.970 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.861 | 5.081 | 24.013 | 90.00 | 96.64 | 90.00 | -476.483 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.558 | 4.327 | 25.127 | 90.00 | 90.47 | 90.00 | -65941.908 kJ/mol | 3.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.386 | 4.640 | 24.717 | 90.00 | 91.69 | 90.00 | -475.860 eV | 1.47% | 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.