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) | 8.097 | 9.789 | 12.282 | 110.58 | 90.07 | 106.42 | - | - | Download CIF |
| MACE | P-1 (2) | 8.051 | 9.806 | 12.241 | 69.22 | 89.76 | 72.58 | -574.320 eV | 7.17% | Download CIF |
| MACE-OFF | P-1 (2) | 7.960 | 9.457 | 11.822 | 69.13 | 89.50 | 74.65 | -60423.796 kJ/mol | 8.30% | Download CIF |
| UMA Best | P-1 (2) | 8.096 | 9.736 | 12.204 | 110.64 | 90.06 | 106.26 | -572.329 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.146 | 9.731 | 12.198 | 110.76 | 91.02 | 108.95 | -574.373 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.169 | 9.866 | 10.764 | 104.87 | 92.48 | 105.66 | -60423.670 kJ/mol | 3.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.236 | 10.088 | 11.014 | 105.06 | 92.17 | 106.18 | -572.261 eV | 3.24% | 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.