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 | Pc (7) | 11.069 | 5.234 | 8.620 | 90.00 | 105.37 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 11.000 | 5.178 | 8.382 | 90.00 | 102.35 | 90.00 | -317.930 eV | 1.02% | Download CIF |
| MACE-OFF | Pc (7) | 10.626 | 4.998 | 8.581 | 90.00 | 104.64 | 90.00 | -36383.864 kJ/mol | 1.56% | Download CIF |
| UMA Best | Pc (7) | 10.980 | 5.219 | 8.570 | 90.00 | 105.13 | 90.00 | -317.369 eV | 0.30% | Download CIF |
| GAFF+MACE | Pc (7) | 10.657 | 5.382 | 8.315 | 90.00 | 103.73 | 90.00 | -317.838 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 10.469 | 5.189 | 8.467 | 90.00 | 106.70 | 90.00 | -36383.781 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pc (7) | 10.723 | 5.432 | 8.526 | 90.00 | 107.93 | 90.00 | -317.303 eV | 1.57% | 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.