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) | 8.760 | 7.869 | 16.139 | 90.00 | 119.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.949 | 7.553 | 15.475 | 90.00 | 122.45 | 90.00 | -628.111 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.701 | 7.867 | 16.216 | 90.00 | 120.75 | 90.00 | -98820.331 kJ/mol | 0.29% | Download CIF |
| UMA Best | P21/c (14) | 8.796 | 7.899 | 16.218 | 90.00 | 119.73 | 90.00 | -625.002 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.134 | 7.552 | 15.355 | 90.00 | 123.78 | 90.00 | -628.121 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.772 | 7.991 | 16.217 | 90.00 | 122.48 | 90.00 | -98820.346 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.136 | 8.085 | 15.724 | 90.00 | 121.30 | 90.00 | -624.890 eV | 1.75% | 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.