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) | 8.480 | 12.558 | 18.376 | 90.00 | 103.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.144 | 12.442 | 18.432 | 90.00 | 105.06 | 90.00 | -1241.205 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.895 | 12.595 | 18.041 | 90.00 | 103.89 | 90.00 | -140794.037 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 8.361 | 12.544 | 18.386 | 90.00 | 103.55 | 90.00 | -1237.796 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.099 | 12.486 | 18.427 | 90.00 | 105.05 | 90.00 | -1241.199 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.874 | 12.625 | 18.076 | 90.00 | 103.62 | 90.00 | -140794.040 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.259 | 12.609 | 18.344 | 90.00 | 103.80 | 90.00 | -1237.724 eV | 0.55% | 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.