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) | 12.388 | 11.575 | 14.902 | 90.00 | 120.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.268 | 11.556 | 14.819 | 90.00 | 119.76 | 90.00 | -1224.984 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 12.229 | 11.548 | 14.560 | 90.00 | 120.22 | 90.00 | -136801.275 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 12.391 | 11.580 | 14.904 | 90.00 | 120.72 | 90.00 | -1221.142 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.182 | 11.520 | 14.845 | 90.00 | 118.70 | 90.00 | -1225.002 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.202 | 11.462 | 14.605 | 90.00 | 119.93 | 90.00 | -136801.266 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.292 | 11.499 | 14.876 | 90.00 | 120.15 | 90.00 | -1221.081 eV | 0.32% | 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.