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) | 11.788 | 9.999 | 8.895 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.693 | 9.907 | 8.487 | 90.00 | 102.13 | 90.00 | -687.268 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 11.713 | 9.784 | 8.653 | 90.00 | 100.55 | 90.00 | -78800.761 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 11.822 | 10.009 | 8.805 | 90.00 | 100.63 | 90.00 | -686.089 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.284 | 10.352 | 8.377 | 90.00 | 100.83 | 90.00 | -687.157 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.460 | 10.903 | 8.336 | 90.00 | 93.57 | 90.00 | -78800.678 kJ/mol | 5.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.945 | 10.716 | 8.579 | 90.00 | 94.57 | 90.00 | -685.919 eV | 3.51% | 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.