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) | 11.647 | 10.873 | 22.900 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.331 | 11.011 | 22.997 | 90.00 | 103.55 | 90.00 | -1732.956 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.556 | 10.703 | 22.776 | 90.00 | 103.49 | 90.00 | -303551.857 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 11.698 | 10.910 | 22.978 | 90.00 | 103.13 | 90.00 | -1725.446 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.002 | 9.747 | 22.805 | 90.00 | 104.77 | 90.00 | -1732.919 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.643 | 9.225 | 22.408 | 90.00 | 103.41 | 90.00 | -303550.789 kJ/mol | 5.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.798 | 9.989 | 22.633 | 90.00 | 100.78 | 90.00 | -1725.008 eV | 3.42% | 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.