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) | 9.871 | 13.901 | 11.038 | 90.00 | 118.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.223 | 13.916 | 10.271 | 90.00 | 117.04 | 90.00 | -862.990 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 9.672 | 13.851 | 10.927 | 90.00 | 121.33 | 90.00 | -99546.358 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.756 | 13.823 | 11.046 | 90.00 | 119.81 | 90.00 | -858.144 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.480 | 13.133 | 10.239 | 90.00 | 112.74 | 90.00 | -862.840 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.740 | 12.780 | 10.969 | 90.00 | 113.59 | 90.00 | -99546.160 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.794 | 12.990 | 10.996 | 90.00 | 113.31 | 90.00 | -857.825 eV | 1.78% | 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.