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) | 16.166 | 5.697 | 20.682 | 90.00 | 90.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.140 | 5.539 | 20.275 | 90.00 | 93.67 | 90.00 | -1274.019 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 15.834 | 5.583 | 20.275 | 90.00 | 90.21 | 90.00 | -119472.635 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 16.169 | 5.698 | 20.688 | 90.00 | 90.58 | 90.00 | -1270.747 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.741 | 5.602 | 20.441 | 90.00 | 92.07 | 90.00 | -1273.771 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.796 | 5.596 | 20.249 | 90.00 | 91.28 | 90.00 | -119472.496 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.970 | 5.686 | 20.456 | 90.00 | 91.21 | 90.00 | -1270.666 eV | 0.48% | 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.