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) | 12.696 | 8.217 | 20.783 | 90.00 | 120.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.449 | 8.038 | 20.782 | 90.00 | 121.06 | 90.00 | -1265.625 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.465 | 8.125 | 20.301 | 90.00 | 120.96 | 90.00 | -125244.339 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.688 | 8.212 | 20.774 | 90.00 | 120.63 | 90.00 | -1261.228 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.589 | 7.846 | 21.047 | 90.00 | 122.14 | 90.00 | -1265.647 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.507 | 8.114 | 20.512 | 90.00 | 122.02 | 90.00 | -125244.314 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.803 | 8.259 | 20.898 | 90.00 | 122.74 | 90.00 | -1261.120 eV | 0.52% | 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.