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) | 6.061 | 5.892 | 11.073 | 90.00 | 100.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.157 | 6.360 | 10.043 | 90.00 | 94.69 | 90.00 | -248.634 eV | 3.67% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.068 | 5.880 | 10.993 | 90.00 | 101.02 | 90.00 | -43635.549 kJ/mol | 0.22% | Download CIF |
| UMA | P21 (4) | 6.124 | 5.971 | 11.177 | 90.00 | 100.64 | 90.00 | -247.391 eV | 0.57% | Download CIF |
| GAFF+MACE | P21 (4) | 5.745 | 6.046 | 11.030 | 90.00 | 93.55 | 90.00 | -248.966 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.003 | 5.863 | 11.048 | 90.00 | 101.90 | 90.00 | -43635.538 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | P21 (4) | 6.116 | 5.989 | 11.250 | 90.00 | 101.47 | 90.00 | -247.358 eV | 0.78% | 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.