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) | 8.956 | 10.160 | 9.961 | 90.00 | 110.06 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.947 | 10.143 | 9.961 | 90.00 | 110.02 | 90.00 | -584.025 eV | 0.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.757 | 10.330 | 9.863 | 90.00 | 111.75 | 90.00 | -88782.489 kJ/mol | 0.97% | Download CIF |
| UMA | P21/c (14) | 8.971 | 10.181 | 10.002 | 90.00 | 110.09 | 90.00 | -581.639 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.955 | 10.033 | 9.951 | 90.00 | 108.07 | 90.00 | -584.063 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.520 | 10.567 | 9.850 | 90.00 | 111.66 | 90.00 | -88782.484 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.801 | 10.347 | 10.083 | 90.00 | 110.66 | 90.00 | -581.640 eV | 0.86% | 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.