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) | 7.264 | 12.397 | 16.179 | 90.00 | 108.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.422 | 11.987 | 15.857 | 90.00 | 108.21 | 90.00 | -936.814 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.058 | 12.212 | 16.026 | 90.00 | 108.02 | 90.00 | -107849.896 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 7.268 | 12.384 | 16.075 | 90.00 | 108.07 | 90.00 | -932.463 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.906 | 12.009 | 16.142 | 90.00 | 118.31 | 90.00 | -936.787 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.731 | 12.189 | 15.773 | 90.00 | 116.66 | 90.00 | -107849.860 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.429 | 12.444 | 16.099 | 90.00 | 111.41 | 90.00 | -932.379 eV | 0.82% | 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.