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 | P21/c (14) | 11.244 | 5.331 | 20.062 | 90.00 | 119.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.078 | 5.286 | 20.439 | 90.00 | 122.32 | 90.00 | -703.601 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.778 | 5.188 | 19.773 | 90.00 | 117.52 | 90.00 | -89128.714 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 11.229 | 5.326 | 20.076 | 90.00 | 119.07 | 90.00 | -700.468 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.072 | 5.306 | 20.481 | 90.00 | 122.41 | 90.00 | -703.608 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.291 | 5.350 | 19.369 | 90.00 | 114.01 | 90.00 | -89128.661 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.462 | 5.485 | 19.680 | 90.00 | 114.04 | 90.00 | -700.410 eV | 2.42% | 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.