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) | 6.721 | 9.002 | 23.714 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.625 | 8.894 | 23.175 | 90.00 | 104.17 | 90.00 | -899.855 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 6.651 | 8.818 | 23.372 | 90.00 | 103.95 | 90.00 | -119964.728 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 6.725 | 9.005 | 23.727 | 90.00 | 104.99 | 90.00 | -891.969 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.734 | 8.744 | 23.086 | 90.00 | 104.31 | 90.00 | -899.824 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.875 | 8.499 | 23.413 | 90.00 | 105.26 | 90.00 | -119964.677 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.933 | 8.750 | 23.694 | 90.00 | 105.86 | 90.00 | -891.860 eV | 1.09% | 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.