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 | P21/c (14) | 9.786 | 10.762 | 12.889 | 90.00 | 130.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.584 | 10.600 | 12.733 | 90.00 | 130.18 | 90.00 | -711.625 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 9.446 | 10.637 | 12.290 | 90.00 | 129.91 | 90.00 | -73004.608 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 9.701 | 10.699 | 12.802 | 90.00 | 130.11 | 90.00 | -707.876 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.567 | 10.677 | 12.890 | 90.00 | 132.09 | 90.00 | -711.602 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.307 | 10.639 | 12.343 | 90.00 | 129.82 | 90.00 | -73004.587 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.388 | 10.755 | 12.878 | 90.00 | 129.75 | 90.00 | -707.802 eV | 0.75% | 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.