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) | 8.077 | 8.322 | 30.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.745 | 8.107 | 30.101 | 90.00 | 90.00 | 90.00 | -1372.101 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.975 | 8.169 | 30.079 | 90.00 | 90.00 | 90.00 | -180068.530 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 8.062 | 8.288 | 30.657 | 90.00 | 90.00 | 90.00 | -1368.057 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.749 | 8.064 | 30.068 | 90.00 | 90.00 | 90.00 | -1372.104 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.975 | 8.185 | 30.075 | 90.00 | 90.00 | 90.00 | -180068.429 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.084 | 8.273 | 30.371 | 90.00 | 90.00 | 90.00 | -1367.828 eV | 0.44% | 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.