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) | 3.595 | 20.341 | 11.042 | 90.00 | 90.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.690 | 20.558 | 11.360 | 90.00 | 90.94 | 90.00 | -507.727 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 3.341 | 21.341 | 10.973 | 90.00 | 92.88 | 90.00 | -82252.293 kJ/mol | 2.28% | Download CIF |
| UMA Best | P21/c (14) | 3.683 | 20.389 | 11.060 | 90.00 | 91.79 | 90.00 | -502.932 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.815 | 22.298 | 10.089 | 90.00 | 105.05 | 90.00 | -507.214 eV | 5.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.991 | 20.942 | 9.959 | 90.00 | 95.67 | 90.00 | -82251.780 kJ/mol | 4.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.757 | 20.361 | 11.183 | 90.00 | 97.75 | 90.00 | -502.774 eV | 1.61% | 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.