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) | 12.646 | 11.062 | 14.745 | 90.00 | 118.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.403 | 10.630 | 14.292 | 90.00 | 117.13 | 90.00 | -1212.878 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.480 | 10.923 | 14.648 | 90.00 | 119.14 | 90.00 | -142703.272 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 12.650 | 11.066 | 14.749 | 90.00 | 118.91 | 90.00 | -1205.862 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.293 | 10.666 | 14.155 | 90.00 | 117.28 | 90.00 | -1212.869 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.006 | 10.809 | 14.648 | 90.00 | 118.29 | 90.00 | -142703.303 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.489 | 11.059 | 14.719 | 90.00 | 118.76 | 90.00 | -1205.864 eV | 0.26% | 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.