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) | 12.875 | 7.139 | 9.219 | 90.00 | 105.33 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 12.732 | 7.052 | 8.949 | 90.00 | 106.00 | 90.00 | -554.015 eV | 0.94% | Download CIF |
| MACE-OFF | Pc (7) | 12.534 | 7.008 | 8.982 | 90.00 | 102.51 | 90.00 | -67275.631 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pc (7) | 12.847 | 7.147 | 9.170 | 90.00 | 104.95 | 90.00 | -551.520 eV | 0.18% | Download CIF |
| GAFF+MACE | Pc (7) | 12.647 | 7.006 | 8.964 | 90.00 | 105.79 | 90.00 | -554.017 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 12.374 | 6.965 | 9.069 | 90.00 | 103.18 | 90.00 | -67275.609 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | Pc (7) | 12.683 | 7.099 | 9.174 | 90.00 | 104.89 | 90.00 | -551.468 eV | 0.46% | 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.