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) | 8.706 | 5.920 | 29.067 | 90.00 | 105.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.738 | 5.616 | 28.791 | 90.00 | 104.96 | 90.00 | -980.523 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 8.524 | 5.753 | 28.314 | 90.00 | 104.56 | 90.00 | -113455.782 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.703 | 5.917 | 29.044 | 90.00 | 105.27 | 90.00 | -975.835 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.663 | 5.641 | 28.833 | 90.00 | 103.59 | 90.00 | -980.517 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.426 | 5.803 | 28.309 | 90.00 | 104.74 | 90.00 | -113455.776 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.565 | 5.924 | 29.422 | 90.00 | 106.83 | 90.00 | -975.785 eV | 0.63% | 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.