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 | Pca21 (29) | 7.158 | 21.753 | 13.023 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 6.920 | 21.279 | 12.890 | 90.00 | 90.00 | 90.00 | -1301.188 eV | 1.09% | Download CIF |
| MACE-OFF | Pca21 (29) | 6.832 | 21.463 | 12.724 | 90.00 | 90.00 | 90.00 | -127665.255 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pca21 (29) | 7.153 | 21.760 | 13.021 | 90.00 | 90.00 | 90.00 | -1295.450 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.834 | 21.522 | 13.004 | 90.00 | 90.00 | 90.00 | -1301.250 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.719 | 21.474 | 12.885 | 90.00 | 90.00 | 90.00 | -127665.251 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | Pca21 (29) | 6.809 | 21.780 | 13.190 | 90.00 | 90.00 | 90.00 | -1295.432 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.