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) | 11.423 | 8.615 | 13.989 | 90.00 | 112.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.405 | 8.324 | 13.447 | 90.00 | 110.67 | 90.00 | -840.828 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 10.817 | 8.550 | 13.659 | 90.00 | 112.23 | 90.00 | -111682.247 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 11.313 | 8.635 | 13.898 | 90.00 | 111.75 | 90.00 | -838.615 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.469 | 8.311 | 13.360 | 90.00 | 109.41 | 90.00 | -840.827 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.919 | 8.519 | 13.589 | 90.00 | 112.19 | 90.00 | -111682.250 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.390 | 8.530 | 13.484 | 90.00 | 105.28 | 90.00 | -838.531 eV | 1.45% | 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.