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) | 11.491 | 10.592 | 14.689 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.251 | 10.633 | 14.303 | 90.00 | 99.12 | 90.00 | -1217.582 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.449 | 10.427 | 14.341 | 90.00 | 97.66 | 90.00 | -145279.186 kJ/mol | 0.74% | Download CIF |
| UMA | P21/c (14) | 11.533 | 10.544 | 14.534 | 90.00 | 97.23 | 90.00 | -1213.035 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.268 | 10.654 | 14.290 | 90.00 | 98.98 | 90.00 | -1217.526 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.576 | 10.450 | 13.982 | 90.00 | 99.31 | 90.00 | -145279.536 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.495 | 10.643 | 14.597 | 90.00 | 97.01 | 90.00 | -1212.714 eV | 0.23% | 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.