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) | 5.793 | 23.033 | 8.196 | 90.00 | 121.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.203 | 22.135 | 8.895 | 90.00 | 115.23 | 90.00 | -626.256 eV | 4.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.675 | 23.170 | 8.033 | 90.00 | 122.15 | 90.00 | -70471.007 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 5.796 | 23.052 | 8.200 | 90.00 | 121.54 | 90.00 | -623.742 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.908 | 22.021 | 8.013 | 90.00 | 117.47 | 90.00 | -625.818 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.829 | 22.452 | 7.863 | 90.00 | 120.75 | 90.00 | -70470.741 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.107 | 22.573 | 8.157 | 90.00 | 119.49 | 90.00 | -623.581 eV | 1.50% | 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.