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) | 20.528 | 11.794 | 7.187 | 90.00 | 92.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.813 | 11.457 | 6.898 | 90.00 | 91.43 | 90.00 | -1103.362 eV | 1.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 20.462 | 11.769 | 7.168 | 90.00 | 92.08 | 90.00 | -187386.918 kJ/mol | 0.14% | Download CIF |
| UMA | P21/c (14) | 20.865 | 12.063 | 7.356 | 90.00 | 92.07 | 90.00 | -1102.750 eV | 1.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.099 | 11.756 | 7.038 | 90.00 | 90.39 | 90.00 | -1102.949 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.437 | 11.889 | 6.994 | 90.00 | 91.08 | 90.00 | -187386.848 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.832 | 12.272 | 7.240 | 90.00 | 90.14 | 90.00 | -1102.684 eV | 1.23% | 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.