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 | Fdd2 (43) | 21.564 | 25.840 | 7.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 21.416 | 25.482 | 6.792 | 90.00 | 90.00 | 90.00 | -2546.888 eV | 1.02% | Download CIF |
| MACE-OFF | Fdd2 (43) | 21.147 | 25.422 | 7.121 | 90.00 | 90.00 | 90.00 | -318308.577 kJ/mol | 0.69% | Download CIF |
| UMA Best | Fdd2 (43) | 21.747 | 26.000 | 7.015 | 90.00 | 90.00 | 90.00 | -2548.747 eV | 0.39% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 20.703 | 25.230 | 6.931 | 90.00 | 90.00 | 90.00 | -2548.510 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 21.757 | 24.387 | 6.699 | 90.00 | 90.00 | 90.00 | -318307.707 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 22.066 | 24.822 | 6.948 | 90.00 | 90.00 | 90.00 | -2545.415 eV | 1.35% | 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.