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) | 11.687 | 11.982 | 15.828 | 90.00 | 121.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.457 | 11.565 | 15.306 | 90.00 | 120.00 | 90.00 | -1261.899 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 11.624 | 11.613 | 15.303 | 90.00 | 122.17 | 90.00 | -133305.425 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.664 | 11.834 | 15.708 | 90.00 | 121.47 | 90.00 | -1256.925 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.491 | 11.120 | 16.340 | 90.00 | 116.13 | 90.00 | -1262.364 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.491 | 11.559 | 15.256 | 90.00 | 121.31 | 90.00 | -133305.444 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.179 | 11.802 | 15.498 | 90.00 | 119.46 | 90.00 | -1257.035 eV | 1.54% | 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.