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) | 5.654 | 7.459 | 13.100 | 90.00 | 99.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.774 | 7.071 | 12.750 | 90.00 | 100.36 | 90.00 | -383.511 eV | 1.73% | Download CIF |
| MACE-OFF | P21 (4) | 5.612 | 7.469 | 12.868 | 90.00 | 100.08 | 90.00 | -44696.602 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21 (4) | 5.659 | 7.466 | 13.117 | 90.00 | 99.67 | 90.00 | -381.522 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 5.828 | 7.026 | 12.689 | 90.00 | 99.45 | 90.00 | -383.507 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.680 | 7.393 | 12.652 | 90.00 | 98.38 | 90.00 | -44696.619 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 5.699 | 7.426 | 12.951 | 90.00 | 98.29 | 90.00 | -381.496 eV | 0.52% | 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.