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) | 13.203 | 15.734 | 14.276 | 90.00 | 112.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.533 | 14.960 | 14.391 | 90.00 | 109.74 | 90.00 | -1804.273 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 12.801 | 15.471 | 13.715 | 90.00 | 111.05 | 90.00 | -247966.506 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 13.208 | 15.736 | 14.275 | 90.00 | 112.07 | 90.00 | -1794.466 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.283 | 15.347 | 14.031 | 90.00 | 106.82 | 90.00 | -1804.571 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.641 | 15.700 | 13.580 | 90.00 | 109.51 | 90.00 | -247966.712 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.003 | 16.117 | 13.716 | 90.00 | 109.04 | 90.00 | -1794.314 eV | 1.59% | 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.