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) | 7.610 | 9.778 | 15.472 | 90.00 | 116.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.438 | 9.456 | 15.023 | 90.00 | 115.82 | 90.00 | -726.972 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 7.650 | 9.581 | 15.260 | 90.00 | 118.09 | 90.00 | -98799.081 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 7.641 | 9.836 | 15.539 | 90.00 | 116.72 | 90.00 | -719.794 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.425 | 9.417 | 15.018 | 90.00 | 115.67 | 90.00 | -726.974 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.651 | 9.590 | 15.176 | 90.00 | 118.02 | 90.00 | -98799.085 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.717 | 9.892 | 15.433 | 90.00 | 116.79 | 90.00 | -719.715 eV | 0.48% | 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.