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) | 9.425 | 15.976 | 7.659 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.121 | 15.915 | 7.279 | 90.00 | 92.83 | 90.00 | -730.179 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.343 | 14.937 | 8.215 | 90.00 | 92.79 | 90.00 | -106833.839 kJ/mol | 2.53% | Download CIF |
| UMA Best | P21/c (14) | 9.433 | 16.005 | 7.666 | 90.00 | 93.77 | 90.00 | -727.473 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.506 | 15.775 | 7.821 | 90.00 | 104.65 | 90.00 | -730.045 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.743 | 15.730 | 8.538 | 90.00 | 110.74 | 90.00 | -106832.986 kJ/mol | 4.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.967 | 16.030 | 8.815 | 90.00 | 111.08 | 90.00 | -726.789 eV | 4.98% | 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.