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) | 8.398 | 23.088 | 12.436 | 90.00 | 112.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.293 | 23.339 | 12.638 | 90.00 | 114.09 | 90.00 | -1547.905 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.292 | 22.853 | 12.253 | 90.00 | 111.92 | 90.00 | -174751.493 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 8.401 | 23.097 | 12.440 | 90.00 | 112.28 | 90.00 | -1540.921 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.461 | 23.493 | 12.280 | 90.00 | 113.40 | 90.00 | -1547.462 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.336 | 22.974 | 12.209 | 90.00 | 112.66 | 90.00 | -174751.269 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.480 | 23.792 | 12.394 | 90.00 | 113.29 | 90.00 | -1540.335 eV | 0.82% | 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.