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) | 6.130 | 13.301 | 14.992 | 90.00 | 93.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.969 | 13.005 | 15.187 | 90.00 | 93.85 | 90.00 | -829.528 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.859 | 13.190 | 14.370 | 90.00 | 93.25 | 90.00 | -95398.527 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 6.007 | 13.283 | 14.727 | 90.00 | 91.67 | 90.00 | -824.353 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.827 | 13.002 | 15.505 | 90.00 | 92.07 | 90.00 | -829.522 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.759 | 13.292 | 14.493 | 90.00 | 92.92 | 90.00 | -95398.530 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.910 | 13.317 | 14.959 | 90.00 | 90.81 | 90.00 | -824.351 eV | 0.90% | 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.