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) | 8.277 | 15.298 | 12.180 | 90.00 | 109.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.094 | 14.810 | 11.614 | 90.00 | 111.26 | 90.00 | -984.131 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 8.048 | 14.746 | 11.856 | 90.00 | 108.89 | 90.00 | -114473.866 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 8.220 | 15.177 | 12.097 | 90.00 | 109.50 | 90.00 | -977.526 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.090 | 14.802 | 11.663 | 90.00 | 111.54 | 90.00 | -984.148 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.047 | 14.672 | 11.907 | 90.00 | 109.40 | 90.00 | -114473.862 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.180 | 15.052 | 12.144 | 90.00 | 110.23 | 90.00 | -977.543 eV | 0.56% | 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.