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) | 8.001 | 17.827 | 11.129 | 90.00 | 101.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.791 | 18.084 | 11.256 | 90.00 | 102.94 | 90.00 | -1048.588 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 7.876 | 17.685 | 10.978 | 90.00 | 101.65 | 90.00 | -88081.544 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.006 | 17.839 | 11.139 | 90.00 | 101.97 | 90.00 | -1043.471 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.358 | 17.769 | 10.726 | 90.00 | 101.19 | 90.00 | -1048.053 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.188 | 17.319 | 10.622 | 90.00 | 97.70 | 90.00 | -88081.349 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.273 | 17.662 | 10.816 | 90.00 | 97.76 | 90.00 | -1043.247 eV | 1.58% | 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.