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) | 16.519 | 6.797 | 22.500 | 90.00 | 129.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.896 | 6.520 | 21.813 | 90.00 | 128.60 | 90.00 | -1343.896 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 16.312 | 6.708 | 22.180 | 90.00 | 130.22 | 90.00 | -143900.794 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 16.508 | 6.790 | 22.485 | 90.00 | 129.53 | 90.00 | -1334.715 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.900 | 6.502 | 22.094 | 90.00 | 129.33 | 90.00 | -1343.852 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.268 | 6.689 | 22.479 | 90.00 | 131.09 | 90.00 | -143900.637 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.646 | 6.740 | 22.700 | 90.00 | 130.50 | 90.00 | -1334.641 eV | 0.51% | 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.