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) | 7.780 | 11.150 | 18.407 | 90.00 | 111.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.349 | 11.099 | 16.273 | 90.00 | 111.92 | 90.00 | -927.616 eV | 3.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.758 | 10.549 | 18.634 | 90.00 | 104.03 | 90.00 | -135500.123 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 7.865 | 11.207 | 18.428 | 90.00 | 111.49 | 90.00 | -922.396 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.931 | 10.233 | 20.694 | 90.00 | 108.20 | 90.00 | -925.531 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.772 | 10.597 | 19.010 | 90.00 | 110.71 | 90.00 | -136227.685 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.845 | 10.785 | 19.388 | 90.00 | 111.36 | 90.00 | -922.614 eV | 1.59% | 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.