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) | 16.344 | 44.429 | 4.734 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 16.500 | 44.685 | 4.888 | 90.00 | 90.00 | 90.00 | -2250.688 eV | 0.80% | Download CIF |
| MACE-OFF | Fdd2 (43) | 16.242 | 43.686 | 4.653 | 90.00 | 90.00 | 90.00 | -425523.769 kJ/mol | 0.67% | Download CIF |
| UMA Best | Fdd2 (43) | 16.410 | 45.210 | 4.812 | 90.00 | 90.00 | 90.00 | -2253.866 eV | 0.64% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 16.753 | 44.136 | 4.846 | 90.00 | 90.00 | 90.00 | -2250.493 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 16.681 | 42.564 | 4.622 | 90.00 | 90.00 | 90.00 | -425522.380 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 16.752 | 45.319 | 4.724 | 90.00 | 90.00 | 90.00 | -2253.177 eV | 0.79% | 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.