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) | 8.553 | 14.041 | 15.217 | 90.00 | 123.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.586 | 13.876 | 15.156 | 90.00 | 123.32 | 90.00 | -971.063 eV | 0.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.272 | 13.943 | 14.785 | 90.00 | 121.73 | 90.00 | -151758.752 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 8.538 | 14.182 | 15.178 | 90.00 | 122.86 | 90.00 | -963.796 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.252 | 14.142 | 15.004 | 90.00 | 121.51 | 90.00 | -971.069 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.156 | 14.056 | 14.797 | 90.00 | 122.25 | 90.00 | -151758.842 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.141 | 14.672 | 15.080 | 90.00 | 121.31 | 90.00 | -963.592 eV | 1.89% | 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.