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) | 12.024 | 11.156 | 11.217 | 90.00 | 115.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.110 | 11.042 | 10.252 | 90.00 | 114.13 | 90.00 | -883.180 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 11.791 | 10.720 | 10.965 | 90.00 | 115.91 | 90.00 | -91639.518 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 12.028 | 11.077 | 11.107 | 90.00 | 116.00 | 90.00 | -878.456 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.177 | 11.899 | 10.456 | 90.00 | 117.33 | 90.00 | -883.013 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.159 | 11.126 | 11.002 | 90.00 | 118.31 | 90.00 | -91639.414 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.483 | 11.453 | 11.065 | 90.00 | 118.43 | 90.00 | -878.323 eV | 1.65% | 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.