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) | 19.000 | 7.350 | 11.082 | 90.00 | 92.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.952 | 7.344 | 11.080 | 90.00 | 92.10 | 90.00 | -1079.744 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 18.556 | 7.312 | 10.643 | 90.00 | 92.41 | 90.00 | -124209.495 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 19.009 | 7.349 | 11.081 | 90.00 | 92.09 | 90.00 | -1076.105 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.948 | 8.027 | 10.690 | 90.00 | 92.05 | 90.00 | -1079.454 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.162 | 7.810 | 10.246 | 90.00 | 90.63 | 90.00 | -124208.895 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.415 | 8.053 | 10.469 | 90.00 | 91.60 | 90.00 | -1074.830 eV | 3.07% | 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.