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) | 10.086 | 10.069 | 11.222 | 90.00 | 96.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.838 | 9.948 | 11.085 | 90.00 | 97.83 | 90.00 | -743.550 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 9.858 | 9.863 | 10.956 | 90.00 | 98.43 | 90.00 | -81205.715 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21 (4) | 10.090 | 10.074 | 11.226 | 90.00 | 96.93 | 90.00 | -741.066 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.751 | 10.171 | 11.089 | 90.00 | 91.61 | 90.00 | -743.405 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.901 | 9.992 | 10.997 | 90.00 | 92.50 | 90.00 | -81205.573 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 10.089 | 10.253 | 11.202 | 90.00 | 91.34 | 90.00 | -740.806 eV | 0.85% | 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.