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 | P21212 (18) | 4.863 | 30.518 | 6.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 4.910 | 31.352 | 6.067 | 90.00 | 90.00 | 90.00 | -642.033 eV | 1.15% | Download CIF |
| MACE-OFF | P21212 (18) | 4.919 | 29.682 | 6.290 | 90.00 | 90.00 | 90.00 | -85787.668 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21212 (18) | 4.872 | 30.574 | 6.273 | 90.00 | 90.00 | 90.00 | -640.848 eV | 0.08% | Download CIF |
| GAFF+MACE | P21212 (18) | 4.770 | 32.183 | 6.068 | 90.00 | 90.00 | 90.00 | -642.011 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.336 | 4.616 | 31.175 | 90.00 | 90.05 | 90.00 | -85787.563 kJ/mol | 85.44% | Download CIF |
| GAFF+UMA | P21212 (18) | 4.653 | 31.661 | 6.365 | 90.00 | 90.00 | 90.00 | -640.753 eV | 1.61% | 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.