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) | 9.955 | 10.050 | 15.080 | 90.00 | 107.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.589 | 9.756 | 14.683 | 90.00 | 105.61 | 90.00 | -965.925 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.509 | 9.818 | 14.681 | 90.00 | 105.73 | 90.00 | -102240.022 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 9.786 | 10.050 | 14.937 | 90.00 | 106.90 | 90.00 | -962.690 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.527 | 9.758 | 14.682 | 90.00 | 104.89 | 90.00 | -965.936 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.470 | 9.818 | 14.647 | 90.00 | 105.41 | 90.00 | -102240.016 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.670 | 10.009 | 14.864 | 90.00 | 105.65 | 90.00 | -962.664 eV | 0.94% | 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.