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 (4) | 5.125 | 6.906 | 18.440 | 90.00 | 94.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.068 | 6.934 | 18.257 | 90.00 | 94.91 | 90.00 | -415.127 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 5.071 | 6.898 | 17.358 | 90.00 | 94.69 | 90.00 | -61752.911 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 5.117 | 6.907 | 18.391 | 90.00 | 94.81 | 90.00 | -413.836 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.053 | 6.918 | 18.226 | 90.00 | 94.81 | 90.00 | -415.082 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.089 | 6.841 | 17.673 | 90.00 | 94.52 | 90.00 | -61752.877 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.106 | 6.844 | 18.304 | 90.00 | 94.36 | 90.00 | -413.796 eV | 0.39% | 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.