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) | 6.854 | 21.713 | 7.282 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.634 | 21.880 | 7.373 | 90.00 | 93.66 | 90.00 | -708.818 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 6.491 | 21.841 | 7.372 | 90.00 | 90.86 | 90.00 | -99068.412 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 6.881 | 21.860 | 7.333 | 90.00 | 93.07 | 90.00 | -707.026 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.568 | 21.946 | 7.393 | 90.00 | 92.79 | 90.00 | -708.814 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.565 | 21.739 | 7.354 | 90.00 | 91.11 | 90.00 | -99068.396 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.901 | 21.757 | 7.375 | 90.00 | 91.40 | 90.00 | -706.952 eV | 0.51% | 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.