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 | P-1 (2) | 6.660 | 6.704 | 12.916 | 98.13 | 95.56 | 106.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.544 | 6.584 | 13.944 | 95.38 | 99.52 | 105.78 | -346.729 eV | 2.60% | Download CIF |
| MACE-OFF | P-1 (2) | 6.276 | 6.491 | 12.916 | 95.42 | 97.83 | 104.77 | -59008.346 kJ/mol | 2.11% | Download CIF |
| UMA Best | P-1 (2) | 6.726 | 6.823 | 13.058 | 98.65 | 95.00 | 106.34 | -341.243 eV | 0.76% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.518 | 6.553 | 13.911 | 99.08 | 95.71 | 104.89 | -346.726 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.310 | 6.486 | 12.887 | 95.34 | 97.32 | 104.91 | -59008.344 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.636 | 6.842 | 13.115 | 97.12 | 94.79 | 106.57 | -341.173 eV | 0.83% | 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.