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 | Pccn (56) | 12.788 | 18.690 | 12.161 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 12.887 | 18.504 | 11.692 | 90.00 | 90.00 | 90.00 | -2019.607 eV | 0.94% | Download CIF |
| MACE-OFF | Pccn (56) | 12.655 | 18.022 | 11.733 | 90.00 | 90.00 | 90.00 | -156376.216 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pccn (56) | 12.749 | 18.649 | 12.037 | 90.00 | 90.00 | 90.00 | -2014.969 eV | 0.26% | Download CIF |
| GAFF+MACE | Pccn (56) | 13.113 | 18.127 | 11.802 | 90.00 | 90.00 | 90.00 | -2019.492 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 13.023 | 18.070 | 11.602 | 90.00 | 90.00 | 90.00 | -156376.102 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | Pccn (56) | 13.040 | 18.276 | 11.896 | 90.00 | 90.00 | 90.00 | -2014.914 eV | 1.06% | 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.