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) | 9.281 | 17.986 | 8.474 | 90.00 | 104.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.004 | 18.011 | 8.721 | 90.00 | 105.01 | 90.00 | -911.209 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 9.116 | 17.879 | 8.343 | 90.00 | 104.41 | 90.00 | -87159.824 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 9.286 | 17.996 | 8.477 | 90.00 | 104.07 | 90.00 | -908.054 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.195 | 17.818 | 8.686 | 90.00 | 106.94 | 90.00 | -911.123 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.173 | 17.727 | 8.478 | 90.00 | 105.55 | 90.00 | -87159.686 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.294 | 17.723 | 8.565 | 90.00 | 105.68 | 90.00 | -908.012 eV | 0.59% | 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.