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) | 11.781 | 16.308 | 10.432 | 90.00 | 90.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.806 | 15.882 | 9.694 | 90.00 | 90.05 | 90.00 | -1348.199 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.472 | 15.257 | 10.224 | 90.00 | 91.61 | 90.00 | -148571.624 kJ/mol | 1.92% | Download CIF |
| UMA Best | P21/c (14) | 11.765 | 16.195 | 10.376 | 90.00 | 91.07 | 90.00 | -1348.364 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.885 | 15.710 | 9.691 | 90.00 | 90.40 | 90.00 | -1348.175 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.305 | 15.058 | 10.441 | 90.00 | 91.05 | 90.00 | -148571.429 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.580 | 15.748 | 10.542 | 90.00 | 90.71 | 90.00 | -1348.182 eV | 1.04% | 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.