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) | 4.809 | 12.355 | 31.093 | 90.00 | 93.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.670 | 11.843 | 30.828 | 90.00 | 96.76 | 90.00 | -1250.893 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 4.408 | 11.948 | 30.783 | 90.00 | 98.01 | 90.00 | -125177.450 kJ/mol | 2.52% | Download CIF |
| UMA Best | P21/c (14) | 4.684 | 12.186 | 31.160 | 90.00 | 96.65 | 90.00 | -1246.080 eV | 0.99% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.619 | 12.166 | 30.339 | 90.00 | 96.45 | 90.00 | -1250.891 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.310 | 12.386 | 30.961 | 90.00 | 97.93 | 90.00 | -125177.380 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21 (4) | 4.554 | 12.755 | 30.687 | 90.00 | 90.87 | 90.00 | -1246.098 eV | 1.89% | 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.