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) | 17.223 | 12.009 | 7.458 | 90.00 | 95.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.761 | 11.897 | 7.490 | 90.00 | 96.99 | 90.00 | -1049.937 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 17.190 | 11.969 | 7.174 | 90.00 | 95.66 | 90.00 | -120064.179 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 17.149 | 12.053 | 7.438 | 90.00 | 95.74 | 90.00 | -1046.118 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.786 | 11.884 | 7.502 | 90.00 | 98.33 | 90.00 | -1049.961 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.604 | 11.809 | 6.999 | 90.00 | 99.19 | 90.00 | -120064.225 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.395 | 11.964 | 7.340 | 90.00 | 100.54 | 90.00 | -1045.791 eV | 0.92% | 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.