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) | 18.140 | 12.081 | 11.518 | 90.00 | 99.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.594 | 11.802 | 9.359 | 90.00 | 101.57 | 90.00 | -849.360 eV | 5.97% | Download CIF |
| MACE-OFF | P21/c (14) | 18.160 | 12.042 | 10.732 | 90.00 | 96.27 | 90.00 | -97251.331 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 18.413 | 12.034 | 11.006 | 90.00 | 97.54 | 90.00 | -848.549 eV | 1.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.383 | 11.830 | 9.300 | 90.00 | 100.88 | 90.00 | -849.347 eV | 7.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.664 | 11.658 | 10.952 | 90.00 | 92.54 | 90.00 | -97251.306 kJ/mol | 8.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.375 | 11.953 | 11.022 | 90.00 | 96.96 | 90.00 | -848.346 eV | 1.33% | 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.