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) | 11.708 | 15.373 | 16.542 | 90.00 | 134.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.894 | 16.223 | 15.677 | 90.00 | 131.82 | 90.00 | -1413.104 eV | 3.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.927 | 14.863 | 15.844 | 90.00 | 132.73 | 90.00 | -141013.707 kJ/mol | 2.51% | Download CIF |
| UMA Best | P21/c (14) | 11.732 | 15.239 | 16.572 | 90.00 | 134.76 | 90.00 | -1411.016 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.874 | 14.619 | 16.845 | 90.00 | 134.65 | 90.00 | -1412.400 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.939 | 13.953 | 16.506 | 90.00 | 133.42 | 90.00 | -141012.925 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.765 | 14.754 | 16.662 | 90.00 | 133.92 | 90.00 | -1410.707 eV | 0.91% | 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.