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 | P61 (169) | 10.386 | 10.386 | 46.840 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 10.242 | 10.242 | 45.808 | 90.00 | 90.00 | 120.00 | -2727.016 eV | 0.83% | Download CIF |
| MACE-OFF | P61 (169) | 10.298 | 10.298 | 45.060 | 90.00 | 90.00 | 120.00 | -325665.294 kJ/mol | 0.91% | Download CIF |
| UMA Best | P61 (169) | 10.396 | 10.396 | 46.508 | 90.00 | 90.00 | 120.00 | -2718.516 eV | 0.15% | Download CIF |
| GAFF+MACE | P61 (169) | 10.097 | 10.097 | 45.391 | 90.00 | 90.00 | 120.00 | -2727.461 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 10.144 | 10.144 | 44.941 | 90.00 | 90.00 | 120.00 | -325665.576 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P61 (169) | 10.202 | 10.202 | 46.054 | 90.00 | 90.00 | 120.00 | -2718.666 eV | 0.87% | 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.