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 | C2/m (12) | 8.352 | 10.223 | 14.231 | 90.00 | 97.97 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 8.599 | 9.370 | 14.661 | 90.00 | 99.77 | 90.00 | -969.326 eV | 2.55% | Download CIF |
| MACE-OFF | C2/m (12) | 8.579 | 9.651 | 13.728 | 90.00 | 98.28 | 90.00 | -87421.259 kJ/mol | 2.00% | Download CIF |
| UMA Best | C2/m (12) | 8.343 | 10.232 | 14.225 | 90.00 | 98.10 | 90.00 | -964.721 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/m (12) | 8.631 | 9.655 | 14.111 | 90.00 | 100.23 | 90.00 | -968.795 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 8.604 | 9.730 | 13.648 | 90.00 | 97.82 | 90.00 | -87421.242 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | C2/m (12) | 8.564 | 10.245 | 13.921 | 90.00 | 98.52 | 90.00 | -964.685 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.