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) | 9.080 | 5.437 | 15.134 | 90.00 | 126.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.842 | 5.237 | 14.665 | 90.00 | 126.54 | 90.00 | -393.554 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.409 | 5.246 | 15.162 | 90.00 | 123.55 | 90.00 | -45414.069 kJ/mol | 2.15% | Download CIF |
| UMA Best | P21/c (14) | 9.084 | 5.441 | 15.137 | 90.00 | 126.87 | 90.00 | -394.835 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.478 | 4.542 | 14.893 | 90.00 | 129.57 | 90.00 | -393.529 eV | 5.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.529 | 4.549 | 15.712 | 90.00 | 131.53 | 90.00 | -45414.003 kJ/mol | 6.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.710 | 5.036 | 15.117 | 90.00 | 129.13 | 90.00 | -394.813 eV | 2.61% | 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.