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) | 8.865 | 12.000 | 10.076 | 90.00 | 117.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.639 | 11.745 | 9.750 | 90.00 | 117.83 | 90.00 | -611.688 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.682 | 11.769 | 9.946 | 90.00 | 117.76 | 90.00 | -102431.844 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 8.902 | 12.047 | 10.125 | 90.00 | 118.02 | 90.00 | -606.077 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.547 | 11.727 | 9.631 | 90.00 | 116.84 | 90.00 | -611.696 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.665 | 11.696 | 9.996 | 90.00 | 117.91 | 90.00 | -102431.850 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.931 | 12.008 | 10.186 | 90.00 | 118.42 | 90.00 | -606.078 eV | 0.36% | 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.