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) | 11.431 | 7.674 | 16.325 | 90.00 | 115.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.101 | 7.258 | 17.125 | 90.00 | 116.63 | 90.00 | -823.615 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.257 | 7.035 | 16.928 | 90.00 | 108.08 | 90.00 | -122738.491 kJ/mol | 4.42% | Download CIF |
| UMA | P21/c (14) | 11.189 | 7.681 | 16.752 | 90.00 | 116.92 | 90.00 | -818.626 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.101 | 7.257 | 17.124 | 90.00 | 116.57 | 90.00 | -823.616 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.260 | 7.623 | 16.231 | 90.00 | 116.31 | 90.00 | -123318.857 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.352 | 7.808 | 16.353 | 90.00 | 116.10 | 90.00 | -818.465 eV | 0.47% | 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.