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) | 4.641 | 11.046 | 13.616 | 90.00 | 96.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.626 | 11.075 | 13.445 | 90.00 | 95.45 | 90.00 | -473.637 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 4.611 | 10.992 | 13.522 | 90.00 | 96.48 | 90.00 | -52856.916 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21 (4) | 4.644 | 11.050 | 13.632 | 90.00 | 96.46 | 90.00 | -471.594 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.520 | 10.792 | 14.077 | 90.00 | 91.42 | 90.00 | -473.514 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.564 | 10.197 | 14.051 | 90.00 | 91.73 | 90.00 | -52856.804 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21 (4) | 4.629 | 10.622 | 14.179 | 90.00 | 91.28 | 90.00 | -471.404 eV | 1.85% | 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.