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) | 10.001 | 16.096 | 13.613 | 90.00 | 108.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.327 | 15.311 | 13.658 | 90.00 | 112.42 | 90.00 | -1370.924 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 9.766 | 15.558 | 13.175 | 90.00 | 106.84 | 90.00 | -125612.819 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 9.863 | 15.824 | 13.404 | 90.00 | 107.73 | 90.00 | -1367.202 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.721 | 15.586 | 13.498 | 90.00 | 111.08 | 90.00 | -1371.196 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.685 | 15.344 | 13.227 | 90.00 | 108.37 | 90.00 | -125612.759 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.777 | 15.661 | 13.553 | 90.00 | 108.21 | 90.00 | -1366.995 eV | 0.90% | 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.