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) | 8.591 | 6.037 | 14.856 | 90.00 | 123.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.590 | 6.064 | 14.834 | 90.00 | 124.36 | 90.00 | -422.821 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.232 | 6.101 | 14.035 | 90.00 | 121.71 | 90.00 | -53605.526 kJ/mol | 1.99% | Download CIF |
| UMA Best | P21/c (14) | 8.590 | 6.042 | 14.869 | 90.00 | 123.99 | 90.00 | -420.853 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.614 | 6.152 | 14.634 | 90.00 | 124.67 | 90.00 | -422.831 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.044 | 6.147 | 14.118 | 90.00 | 120.75 | 90.00 | -53605.533 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.295 | 6.072 | 15.120 | 90.00 | 122.59 | 90.00 | -420.853 eV | 1.09% | 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.