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) | 4.819 | 11.625 | 14.268 | 90.00 | 97.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.261 | 10.852 | 13.886 | 90.00 | 97.97 | 90.00 | -530.122 eV | 3.17% | Download CIF |
| MACE-OFF | P21/c (14) | 4.781 | 11.170 | 14.200 | 90.00 | 98.82 | 90.00 | -81905.409 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 4.828 | 11.633 | 14.253 | 90.00 | 97.12 | 90.00 | -527.495 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.276 | 10.816 | 13.925 | 90.00 | 97.88 | 90.00 | -530.132 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.844 | 12.190 | 15.808 | 90.00 | 91.42 | 90.00 | -81905.242 kJ/mol | 6.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.214 | 12.464 | 15.283 | 90.00 | 91.24 | 90.00 | -527.343 eV | 5.02% | 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.