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 | Cc (9) | 5.779 | 20.764 | 7.719 | 90.00 | 92.39 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 5.771 | 20.177 | 7.719 | 90.00 | 92.50 | 90.00 | -601.189 eV | 0.50% | Download CIF |
| MACE-OFF | Cc (9) | 5.954 | 20.262 | 7.758 | 90.00 | 91.97 | 90.00 | -106053.755 kJ/mol | 1.03% | Download CIF |
| UMA | Cc (9) | 5.826 | 21.018 | 7.811 | 90.00 | 92.52 | 90.00 | -598.055 eV | 0.55% | Download CIF |
| GAFF+MACE | Cc (9) | 5.771 | 20.138 | 7.739 | 90.00 | 92.64 | 90.00 | -601.187 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.908 | 20.333 | 7.897 | 90.00 | 92.55 | 90.00 | -106053.773 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Cc (9) | 5.742 | 21.216 | 7.906 | 90.00 | 93.13 | 90.00 | -598.024 eV | 0.94% | 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.