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) | 17.489 | 5.415 | 21.805 | 90.00 | 95.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.397 | 5.404 | 21.762 | 90.00 | 94.41 | 90.00 | -1394.830 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 17.020 | 5.288 | 21.283 | 90.00 | 94.71 | 90.00 | -162151.754 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 17.493 | 5.416 | 21.814 | 90.00 | 95.07 | 90.00 | -1387.869 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.277 | 5.434 | 21.678 | 90.00 | 92.97 | 90.00 | -1394.785 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.932 | 5.371 | 21.108 | 90.00 | 94.56 | 90.00 | -162151.733 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.326 | 5.506 | 21.533 | 90.00 | 94.62 | 90.00 | -1387.810 eV | 0.69% | 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.