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) | 9.320 | 17.748 | 16.789 | 90.00 | 107.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.312 | 17.541 | 16.387 | 90.00 | 107.94 | 90.00 | -1741.731 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.969 | 17.486 | 16.803 | 90.00 | 106.04 | 90.00 | -217669.924 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 9.281 | 17.714 | 16.723 | 90.00 | 107.17 | 90.00 | -1734.056 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.190 | 17.576 | 16.386 | 90.00 | 107.22 | 90.00 | -1741.753 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.920 | 17.404 | 16.990 | 90.00 | 106.53 | 90.00 | -217669.902 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.082 | 17.626 | 16.920 | 90.00 | 106.71 | 90.00 | -1733.968 eV | 0.72% | 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.