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) | 9.223 | 11.277 | 11.350 | 84.96 | 86.23 | 69.77 | - | - | Download CIF |
| MACE | P-1 (2) | 9.182 | 11.067 | 11.184 | 85.30 | 70.01 | 87.79 | -727.610 eV | 3.83% | Download CIF |
| MACE-OFF | P-1 (2) | 8.762 | 10.863 | 11.059 | 84.71 | 70.79 | 84.98 | -80274.517 kJ/mol | 4.73% | Download CIF |
| UMA | P-1 (2) | 9.139 | 11.262 | 11.284 | 84.76 | 69.84 | 86.05 | -724.587 eV | 3.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.181 | 10.706 | 10.951 | 86.95 | 73.66 | 89.64 | -727.639 eV | 4.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.681 | 10.804 | 10.977 | 84.41 | 85.48 | 72.28 | -80274.530 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.891 | 10.854 | 11.556 | 84.41 | 86.86 | 73.51 | -724.506 eV | 1.98% | 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.