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) | 11.567 | 15.327 | 7.641 | 90.00 | 105.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.357 | 14.718 | 7.162 | 90.00 | 104.57 | 90.00 | -827.404 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.285 | 14.999 | 7.393 | 90.00 | 103.23 | 90.00 | -105328.101 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 11.471 | 15.274 | 7.602 | 90.00 | 104.93 | 90.00 | -823.053 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.730 | 14.251 | 7.214 | 90.00 | 105.36 | 90.00 | -827.393 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.923 | 13.679 | 7.593 | 90.00 | 106.08 | 90.00 | -105327.815 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.168 | 14.062 | 7.667 | 90.00 | 106.63 | 90.00 | -822.797 eV | 2.37% | 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.