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) | 11.042 | 15.784 | 10.568 | 90.00 | 108.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.934 | 15.243 | 10.126 | 90.00 | 105.89 | 90.00 | -1208.924 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 10.855 | 15.552 | 10.347 | 90.00 | 108.07 | 90.00 | -124566.211 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 11.025 | 15.725 | 10.527 | 90.00 | 108.41 | 90.00 | -1203.414 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.081 | 15.192 | 10.120 | 90.00 | 104.79 | 90.00 | -1208.473 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.915 | 15.636 | 10.107 | 90.00 | 105.67 | 90.00 | -124566.021 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.093 | 15.857 | 10.334 | 90.00 | 106.62 | 90.00 | -1203.089 eV | 0.69% | 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.