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) | 12.057 | 10.381 | 12.634 | 90.00 | 120.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.759 | 10.050 | 12.527 | 90.00 | 119.38 | 90.00 | -904.975 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 11.888 | 10.268 | 12.517 | 90.00 | 121.26 | 90.00 | -97542.892 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 12.061 | 10.384 | 12.641 | 90.00 | 120.85 | 90.00 | -902.112 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.770 | 9.780 | 12.611 | 90.00 | 117.89 | 90.00 | -905.024 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.668 | 10.527 | 12.527 | 90.00 | 122.43 | 90.00 | -97542.889 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.857 | 10.518 | 12.599 | 90.00 | 121.89 | 90.00 | -902.023 eV | 0.64% | 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.