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) | 11.856 | 8.193 | 23.805 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.288 | 7.799 | 23.903 | 90.00 | 90.00 | 90.00 | -1491.420 eV | 1.67% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.274 | 7.775 | 23.231 | 90.00 | 90.00 | 90.00 | -146279.349 kJ/mol | 2.07% | Download CIF |
| UMA Best | Pca21 (29) | 11.840 | 7.948 | 23.968 | 90.00 | 90.00 | 90.00 | -1482.292 eV | 0.63% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.393 | 7.933 | 23.833 | 90.00 | 90.00 | 90.00 | -1490.946 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.164 | 7.863 | 23.889 | 90.00 | 90.00 | 90.00 | -146279.183 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.463 | 7.991 | 24.086 | 90.00 | 90.00 | 90.00 | -1482.229 eV | 1.16% | 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.