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) | 7.851 | 11.121 | 12.686 | 90.00 | 95.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.704 | 10.886 | 12.636 | 90.00 | 96.31 | 90.00 | -763.177 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.896 | 10.503 | 12.517 | 90.00 | 96.99 | 90.00 | -91118.338 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.841 | 11.114 | 12.677 | 90.00 | 95.62 | 90.00 | -760.465 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.586 | 10.891 | 12.719 | 90.00 | 95.87 | 90.00 | -763.180 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.890 | 10.504 | 12.521 | 90.00 | 96.96 | 90.00 | -91118.337 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.683 | 11.222 | 12.726 | 90.00 | 95.57 | 90.00 | -760.465 eV | 0.56% | 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.