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) | 7.948 | 18.035 | 16.279 | 90.00 | 118.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.579 | 17.395 | 16.664 | 90.00 | 116.19 | 90.00 | -1491.176 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 7.841 | 17.913 | 15.791 | 90.00 | 119.14 | 90.00 | -164274.085 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.950 | 18.040 | 16.282 | 90.00 | 118.37 | 90.00 | -1479.591 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.498 | 17.477 | 16.559 | 90.00 | 114.47 | 90.00 | -1491.384 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.895 | 17.947 | 15.782 | 90.00 | 119.68 | 90.00 | -164274.078 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.067 | 18.109 | 16.204 | 90.00 | 119.62 | 90.00 | -1479.530 eV | 0.51% | 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.