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 | Pc (7) | 13.341 | 10.435 | 21.187 | 90.00 | 114.32 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 13.151 | 10.329 | 20.698 | 90.00 | 114.80 | 90.00 | -1747.504 eV | 0.84% | Download CIF |
| MACE-OFF | Pc (7) | 13.176 | 10.148 | 21.178 | 90.00 | 114.90 | 90.00 | -204715.518 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pc (7) | 13.345 | 10.437 | 21.196 | 90.00 | 114.32 | 90.00 | -1740.111 eV | 0.01% | Download CIF |
| GAFF+MACE | Pc (7) | 12.802 | 10.512 | 20.536 | 90.00 | 113.47 | 90.00 | -1747.580 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 12.601 | 10.482 | 20.892 | 90.00 | 112.29 | 90.00 | -204715.375 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | Pc (7) | 12.672 | 10.793 | 21.108 | 90.00 | 112.63 | 90.00 | -1739.934 eV | 1.63% | 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.