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) | 8.531 | 5.774 | 18.500 | 90.00 | 100.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.409 | 5.692 | 18.674 | 90.00 | 100.36 | 90.00 | -583.073 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.165 | 5.802 | 18.705 | 90.00 | 101.40 | 90.00 | -78145.876 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 8.534 | 5.781 | 18.514 | 90.00 | 100.85 | 90.00 | -580.676 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.348 | 5.695 | 18.901 | 90.00 | 100.75 | 90.00 | -583.045 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.250 | 5.863 | 18.584 | 90.00 | 102.22 | 90.00 | -78145.835 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.527 | 5.853 | 18.381 | 90.00 | 101.77 | 90.00 | -580.664 eV | 0.43% | 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.