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) | 5.574 | 28.454 | 8.753 | 90.00 | 103.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.614 | 28.048 | 8.603 | 90.00 | 99.23 | 90.00 | -936.417 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 5.455 | 28.221 | 8.567 | 90.00 | 103.03 | 90.00 | -127756.013 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 5.582 | 28.506 | 8.761 | 90.00 | 103.31 | 90.00 | -934.527 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.767 | 26.604 | 8.749 | 90.00 | 96.31 | 90.00 | -936.504 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.426 | 29.098 | 8.344 | 90.00 | 104.98 | 90.00 | -127756.006 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.565 | 28.975 | 8.682 | 90.00 | 103.71 | 90.00 | -934.506 eV | 0.50% | 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.