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) | 10.459 | 12.880 | 14.021 | 90.00 | 124.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.509 | 13.404 | 13.181 | 90.00 | 126.13 | 90.00 | -1025.809 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 10.185 | 12.629 | 13.864 | 90.00 | 125.55 | 90.00 | -118594.610 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 10.460 | 12.886 | 14.024 | 90.00 | 124.08 | 90.00 | -1022.826 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.574 | 13.348 | 13.162 | 90.00 | 126.31 | 90.00 | -1025.806 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.273 | 12.526 | 13.808 | 90.00 | 126.12 | 90.00 | -118594.623 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.605 | 13.017 | 13.645 | 90.00 | 125.78 | 90.00 | -1022.744 eV | 1.01% | 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.