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) | 7.758 | 11.318 | 21.353 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.713 | 11.509 | 19.898 | 90.00 | 90.00 | 90.00 | -1142.797 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 7.622 | 11.163 | 20.975 | 90.00 | 90.00 | 90.00 | -114927.062 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 7.761 | 11.326 | 21.369 | 90.00 | 90.00 | 90.00 | -1140.630 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.534 | 11.399 | 20.380 | 90.00 | 90.00 | 90.00 | -1142.351 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.570 | 11.332 | 20.744 | 90.00 | 90.00 | 90.00 | -114926.909 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.674 | 11.401 | 21.174 | 90.00 | 90.00 | 90.00 | -1140.544 eV | 0.44% | 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.