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) | 12.817 | 7.595 | 19.213 | 90.00 | 125.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.619 | 7.716 | 18.263 | 90.00 | 124.69 | 90.00 | -1010.573 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.687 | 7.160 | 19.367 | 90.00 | 125.82 | 90.00 | -121652.958 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 12.793 | 7.542 | 19.223 | 90.00 | 125.62 | 90.00 | -1007.009 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.615 | 7.735 | 18.191 | 90.00 | 124.49 | 90.00 | -1010.579 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.393 | 7.190 | 19.357 | 90.00 | 125.71 | 90.00 | -121653.051 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.577 | 7.522 | 19.480 | 90.00 | 125.44 | 90.00 | -1006.738 eV | 0.74% | 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.