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) | 9.819 | 15.218 | 10.823 | 90.00 | 91.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.170 | 15.021 | 10.947 | 90.00 | 91.90 | 90.00 | -1154.713 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 9.726 | 14.727 | 10.666 | 90.00 | 91.96 | 90.00 | -112786.762 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 9.801 | 15.180 | 10.815 | 90.00 | 91.32 | 90.00 | -1148.520 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.152 | 15.012 | 10.991 | 90.00 | 92.13 | 90.00 | -1154.715 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.818 | 14.240 | 11.053 | 90.00 | 90.35 | 90.00 | -112786.665 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.891 | 14.519 | 11.247 | 90.00 | 90.77 | 90.00 | -1148.310 eV | 1.59% | 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.