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 | P43 (78) | 8.465 | 8.465 | 14.904 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 8.170 | 8.170 | 14.269 | 90.00 | 90.00 | 90.00 | -687.051 eV | 1.87% | Download CIF |
| MACE-OFF | P43 (78) | 8.279 | 8.279 | 14.549 | 90.00 | 90.00 | 90.00 | -78797.574 kJ/mol | 1.13% | Download CIF |
| UMA | P43 (78) | 8.421 | 8.421 | 14.766 | 90.00 | 90.00 | 90.00 | -684.002 eV | 0.33% | Download CIF |
| GAFF+MACE | P43 (78) | 8.192 | 8.192 | 14.381 | 90.00 | 90.00 | 90.00 | -687.026 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 8.417 | 8.417 | 14.511 | 90.00 | 90.00 | 90.00 | -78797.553 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA Best | P43 (78) | 8.511 | 8.511 | 14.866 | 90.00 | 90.00 | 90.00 | -683.889 eV | 0.22% | 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.