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 | Pna21 (33) | 7.372 | 21.386 | 8.085 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.344 | 21.129 | 8.057 | 90.00 | 90.00 | 90.00 | -833.140 eV | 0.32% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.024 | 21.181 | 8.011 | 90.00 | 90.00 | 90.00 | -87335.950 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pna21 (33) | 7.343 | 21.374 | 8.009 | 90.00 | 90.00 | 90.00 | -829.671 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.098 | 21.729 | 7.941 | 90.00 | 90.00 | 90.00 | -833.175 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.750 | 19.896 | 7.785 | 90.00 | 90.00 | 90.00 | -87335.862 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.829 | 20.261 | 7.796 | 90.00 | 90.00 | 90.00 | -829.234 eV | 2.50% | 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.