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) | 11.406 | 14.584 | 11.360 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.376 | 14.361 | 10.850 | 90.00 | 95.70 | 90.00 | -1260.527 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 11.285 | 14.502 | 11.201 | 90.00 | 93.51 | 90.00 | -141368.919 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 11.334 | 14.609 | 11.328 | 90.00 | 94.11 | 90.00 | -1254.283 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.338 | 14.216 | 10.941 | 90.00 | 96.78 | 90.00 | -1260.639 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.839 | 14.485 | 11.185 | 90.00 | 94.80 | 90.00 | -141368.663 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.974 | 14.722 | 11.510 | 90.00 | 93.95 | 90.00 | -1253.670 eV | 1.05% | 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.