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) | 11.731 | 23.326 | 8.513 | 90.00 | 105.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.665 | 22.742 | 8.343 | 90.00 | 106.33 | 90.00 | -1508.129 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 11.272 | 23.108 | 8.110 | 90.00 | 102.51 | 90.00 | -168695.258 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 11.601 | 23.300 | 8.448 | 90.00 | 103.96 | 90.00 | -1502.201 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.641 | 22.812 | 8.279 | 90.00 | 105.00 | 90.00 | -1507.796 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.399 | 22.832 | 8.231 | 90.00 | 102.30 | 90.00 | -168694.970 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.531 | 23.050 | 8.492 | 90.00 | 102.95 | 90.00 | -1502.089 eV | 0.72% | 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.