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) | 13.225 | 11.338 | 14.144 | 90.00 | 117.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.904 | 11.262 | 13.831 | 90.00 | 118.43 | 90.00 | -1192.615 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 13.007 | 11.159 | 13.773 | 90.00 | 118.58 | 90.00 | -134344.471 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 13.133 | 11.333 | 14.094 | 90.00 | 117.61 | 90.00 | -1184.083 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.896 | 11.310 | 13.870 | 90.00 | 118.85 | 90.00 | -1192.589 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.112 | 11.144 | 13.795 | 90.00 | 119.78 | 90.00 | -134344.514 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.130 | 11.349 | 14.223 | 90.00 | 118.87 | 90.00 | -1184.008 eV | 0.32% | 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.