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) | 9.490 | 16.095 | 18.681 | 90.00 | 111.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.383 | 15.662 | 18.771 | 90.00 | 116.61 | 90.00 | -1759.638 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 9.443 | 15.838 | 18.590 | 90.00 | 111.50 | 90.00 | -223145.742 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 9.493 | 16.099 | 18.687 | 90.00 | 111.23 | 90.00 | -1751.700 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.382 | 15.666 | 18.769 | 90.00 | 116.57 | 90.00 | -1759.636 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.423 | 15.834 | 18.595 | 90.00 | 111.85 | 90.00 | -223145.685 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.500 | 16.190 | 18.649 | 90.00 | 111.17 | 90.00 | -1751.520 eV | 0.15% | 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.