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) | 20.184 | 5.738 | 15.577 | 90.00 | 108.36 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 19.897 | 5.627 | 15.150 | 90.00 | 108.82 | 90.00 | -1147.736 eV | 1.06% | Download CIF |
| MACE-OFF | Cc (9) | 19.854 | 5.655 | 15.311 | 90.00 | 107.95 | 90.00 | -143317.335 kJ/mol | 0.84% | Download CIF |
| UMA Best | Cc (9) | 20.179 | 5.682 | 15.467 | 90.00 | 108.36 | 90.00 | -1142.619 eV | 0.29% | Download CIF |
| GAFF+MACE | Cc (9) | 19.813 | 5.635 | 15.124 | 90.00 | 108.41 | 90.00 | -1147.736 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 19.608 | 5.669 | 15.036 | 90.00 | 106.81 | 90.00 | -143317.337 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Cc (9) | 19.883 | 5.734 | 15.285 | 90.00 | 106.07 | 90.00 | -1142.387 eV | 0.79% | 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.