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 (4) | 11.982 | 4.621 | 14.499 | 90.00 | 100.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.573 | 4.671 | 14.585 | 90.00 | 100.80 | 90.00 | -504.825 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 11.890 | 4.579 | 14.324 | 90.00 | 100.22 | 90.00 | -64275.581 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21 (4) | 11.998 | 4.623 | 14.515 | 90.00 | 100.20 | 90.00 | -504.472 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 11.485 | 4.644 | 14.469 | 90.00 | 101.79 | 90.00 | -504.804 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.869 | 4.490 | 14.356 | 90.00 | 101.38 | 90.00 | -64275.582 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 12.005 | 4.547 | 14.686 | 90.00 | 101.53 | 90.00 | -504.416 eV | 0.64% | 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.