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 | P21212 (18) | 9.857 | 23.334 | 5.937 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.793 | 23.184 | 5.654 | 90.00 | 90.00 | 90.00 | -874.679 eV | 1.01% | Download CIF |
| MACE-OFF | P21212 (18) | 9.650 | 22.853 | 5.806 | 90.00 | 90.00 | 90.00 | -95684.698 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21212 (18) | 9.862 | 23.340 | 5.938 | 90.00 | 90.00 | 90.00 | -872.368 eV | 0.01% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.745 | 23.279 | 5.621 | 90.00 | 90.00 | 90.00 | -874.651 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 9.541 | 22.912 | 5.821 | 90.00 | 90.00 | 90.00 | -95684.713 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21212 (18) | 9.816 | 23.249 | 5.882 | 90.00 | 90.00 | 90.00 | -872.378 eV | 0.29% | 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.