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) | 9.939 | 16.424 | 15.108 | 90.00 | 129.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.664 | 16.862 | 14.688 | 90.00 | 130.61 | 90.00 | -1265.905 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 9.748 | 16.110 | 14.801 | 90.00 | 130.90 | 90.00 | -150890.232 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 9.898 | 16.472 | 15.060 | 90.00 | 129.56 | 90.00 | -1262.480 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.614 | 16.862 | 14.707 | 90.00 | 130.60 | 90.00 | -1265.910 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.741 | 16.035 | 14.768 | 90.00 | 130.56 | 90.00 | -150890.243 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.690 | 16.049 | 15.498 | 90.00 | 128.07 | 90.00 | -1262.342 eV | 1.32% | 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.