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) | 10.537 | 15.936 | 11.022 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.956 | 15.367 | 10.470 | 90.00 | 113.01 | 90.00 | -1099.009 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 10.316 | 15.460 | 10.738 | 90.00 | 116.87 | 90.00 | -130531.249 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.565 | 15.760 | 10.923 | 90.00 | 117.35 | 90.00 | -1096.426 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.160 | 15.527 | 10.479 | 90.00 | 114.05 | 90.00 | -1098.871 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.340 | 15.633 | 10.682 | 90.00 | 116.25 | 90.00 | -130531.082 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.551 | 15.765 | 10.906 | 90.00 | 116.84 | 90.00 | -1096.371 eV | 0.44% | 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.