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 | Aea2 (41) | 33.119 | 8.130 | 11.978 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 32.123 | 8.176 | 11.754 | 90.00 | 90.00 | 90.00 | -2053.933 eV | 0.91% | Download CIF |
| MACE-OFF | Aea2 (41) | 32.719 | 8.009 | 11.914 | 90.00 | 90.00 | 90.00 | -289319.191 kJ/mol | 0.54% | Download CIF |
| UMA Best | Aea2 (41) | 33.155 | 8.135 | 11.985 | 90.00 | 90.00 | 90.00 | -2046.632 eV | 0.04% | Download CIF |
| GAFF+MACE | Aea2 (41) | 31.706 | 8.320 | 11.766 | 90.00 | 90.00 | 90.00 | -2053.980 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 32.827 | 7.907 | 11.971 | 90.00 | 90.00 | 90.00 | -289319.187 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Aea2 (41) | 32.941 | 8.305 | 11.976 | 90.00 | 90.00 | 90.00 | -2046.551 eV | 0.45% | 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.