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 | P212121 (19) | 9.121 | 9.326 | 51.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.133 | 9.291 | 48.978 | 90.00 | 90.00 | 90.00 | -2925.894 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 8.969 | 9.194 | 49.971 | 90.00 | 90.00 | 90.00 | -307602.202 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 9.102 | 9.302 | 51.243 | 90.00 | 90.00 | 90.00 | -2915.940 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.007 | 9.311 | 48.779 | 90.00 | 90.00 | 90.00 | -2925.813 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.791 | 9.208 | 49.976 | 90.00 | 90.00 | 90.00 | -307602.329 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.925 | 9.306 | 51.405 | 90.00 | 90.00 | 90.00 | -2915.806 eV | 0.49% | 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.