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 | P212121 (19) | 4.416 | 10.290 | 20.769 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.274 | 10.251 | 20.815 | 90.00 | 90.00 | 90.00 | -657.002 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 4.430 | 10.183 | 19.745 | 90.00 | 90.00 | 90.00 | -84586.118 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 4.448 | 10.355 | 20.887 | 90.00 | 90.00 | 90.00 | -654.817 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.227 | 10.192 | 21.287 | 90.00 | 90.00 | 90.00 | -656.970 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.434 | 10.154 | 19.802 | 90.00 | 90.00 | 90.00 | -84586.106 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.374 | 10.169 | 22.285 | 90.00 | 90.00 | 90.00 | -654.610 eV | 1.57% | 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.