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) | 13.621 | 13.498 | 10.885 | 90.00 | 112.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.757 | 13.126 | 10.927 | 90.00 | 113.53 | 90.00 | -1176.199 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 13.195 | 13.306 | 10.763 | 90.00 | 112.82 | 90.00 | -155062.171 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 13.574 | 13.463 | 10.847 | 90.00 | 112.96 | 90.00 | -1166.841 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.706 | 13.195 | 10.789 | 90.00 | 113.29 | 90.00 | -1176.202 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.204 | 13.336 | 10.616 | 90.00 | 112.19 | 90.00 | -155062.175 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.589 | 13.481 | 10.686 | 90.00 | 113.04 | 90.00 | -1166.837 eV | 0.38% | 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.