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) | 10.029 | 11.805 | 12.172 | 90.00 | 110.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.751 | 11.572 | 12.098 | 90.00 | 109.15 | 90.00 | -874.426 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 9.813 | 11.630 | 12.096 | 90.00 | 111.46 | 90.00 | -113169.655 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 10.037 | 11.813 | 12.179 | 90.00 | 110.49 | 90.00 | -870.337 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.608 | 11.558 | 12.178 | 90.00 | 108.68 | 90.00 | -874.423 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.769 | 11.677 | 12.121 | 90.00 | 111.88 | 90.00 | -113169.658 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21 (4) | 9.946 | 11.867 | 12.220 | 90.00 | 111.07 | 90.00 | -870.254 eV | 0.34% | 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.