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) | 5.787 | 29.089 | 12.232 | 90.00 | 107.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.678 | 28.877 | 12.111 | 90.00 | 107.49 | 90.00 | -1294.841 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 5.738 | 27.800 | 11.986 | 90.00 | 105.78 | 90.00 | -153130.570 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 5.786 | 29.078 | 12.235 | 90.00 | 107.24 | 90.00 | -1293.622 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.567 | 28.983 | 12.120 | 90.00 | 106.60 | 90.00 | -1294.850 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.554 | 27.978 | 12.162 | 90.00 | 105.95 | 90.00 | -153130.391 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.757 | 27.985 | 12.274 | 90.00 | 105.99 | 90.00 | -1293.547 eV | 0.89% | 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.