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) | 3.759 | 10.800 | 23.670 | 90.00 | 90.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.787 | 10.560 | 23.017 | 90.00 | 93.05 | 90.00 | -651.579 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 3.746 | 10.692 | 23.316 | 90.00 | 90.49 | 90.00 | -86728.372 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 3.799 | 10.754 | 23.565 | 90.00 | 90.72 | 90.00 | -649.972 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.803 | 10.470 | 23.522 | 90.00 | 96.59 | 90.00 | -651.618 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.830 | 10.723 | 22.324 | 90.00 | 93.66 | 90.00 | -86728.301 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.807 | 10.667 | 22.799 | 90.00 | 91.65 | 90.00 | -649.938 eV | 1.16% | 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.