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) | 11.804 | 15.699 | 14.329 | 90.00 | 94.25 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 11.659 | 15.395 | 14.319 | 90.00 | 94.74 | 90.00 | -1779.437 eV | 0.58% | Download CIF |
| MACE-OFF | Pc (7) | 11.608 | 15.815 | 13.731 | 90.00 | 95.37 | 90.00 | -223689.513 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pc (7) | 11.805 | 15.690 | 14.322 | 90.00 | 94.25 | 90.00 | -1775.826 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 11.940 | 14.565 | 14.216 | 90.00 | 91.43 | 90.00 | -1780.419 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 11.837 | 15.010 | 14.129 | 90.00 | 92.57 | 90.00 | -223689.400 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pc (7) | 11.969 | 15.184 | 14.409 | 90.00 | 92.00 | 90.00 | -1775.693 eV | 1.08% | 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.