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 | P41212 (92) | 15.284 | 15.284 | 21.695 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 15.099 | 15.099 | 20.991 | 90.00 | 90.00 | 90.00 | -3393.441 eV | 0.94% | Download CIF |
| MACE-OFF | P41212 (92) | 15.232 | 15.232 | 20.710 | 90.00 | 90.00 | 90.00 | -444242.081 kJ/mol | 0.87% | Download CIF |
| UMA | P41212 (92) | 15.327 | 15.327 | 21.437 | 90.00 | 90.00 | 90.00 | -3378.287 eV | 0.29% | Download CIF |
| GAFF+MACE | P41212 (92) | 15.175 | 15.175 | 20.801 | 90.00 | 90.00 | 90.00 | -3393.096 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 15.274 | 15.274 | 20.464 | 90.00 | 90.00 | 90.00 | -444241.978 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA Best | P41212 (92) | 15.244 | 15.244 | 21.606 | 90.00 | 90.00 | 90.00 | -3378.114 eV | 0.16% | 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.