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 | Pbcn (60) | 26.177 | 8.173 | 17.784 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 26.426 | 7.939 | 17.309 | 90.00 | 90.00 | 90.00 | -2521.273 eV | 1.08% | Download CIF |
| MACE-OFF | Pbcn (60) | 26.020 | 8.071 | 17.717 | 90.00 | 90.00 | 90.00 | -310630.004 kJ/mol | 0.37% | Download CIF |
| UMA Best | Pbcn (60) | 26.180 | 8.174 | 17.787 | 90.00 | 90.00 | 90.00 | -2509.058 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 26.108 | 7.893 | 17.486 | 90.00 | 90.00 | 90.00 | -2521.182 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 25.597 | 7.905 | 17.832 | 90.00 | 90.00 | 90.00 | -310629.910 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbcn (60) | 25.832 | 8.010 | 17.905 | 90.00 | 90.00 | 90.00 | -2508.516 eV | 0.67% | 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.