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 (4) | 5.945 | 8.790 | 10.056 | 90.00 | 93.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.613 | 8.266 | 11.132 | 90.00 | 113.91 | 90.00 | -332.527 eV | 5.62% | Download CIF |
| MACE-OFF | P21/c (14) | 5.698 | 8.556 | 11.929 | 90.00 | 115.54 | 90.00 | -48905.519 kJ/mol | 6.31% | Download CIF |
| UMA Best | P21 (4) | 5.903 | 8.730 | 9.998 | 90.00 | 93.23 | 90.00 | -329.875 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.593 | 8.262 | 11.135 | 90.00 | 113.22 | 90.00 | -332.532 eV | 5.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.687 | 8.754 | 11.082 | 90.00 | 117.73 | 90.00 | -49335.732 kJ/mol | 4.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.857 | 8.783 | 11.323 | 90.00 | 118.08 | 90.00 | -329.855 eV | 4.66% | 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.