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) | 10.684 | 5.861 | 23.572 | 90.00 | 103.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.684 | 5.861 | 23.572 | 90.00 | 103.28 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.435 | 5.843 | 23.692 | 90.00 | 104.88 | 90.00 | -199162.572 kJ/mol | 0.67% | Download CIF |
| UMA | P21/c (14) | 10.981 | 6.053 | 24.201 | 90.00 | 102.92 | 90.00 | -840.053 eV | 1.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.684 | 5.861 | 23.572 | 90.00 | 103.28 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.483 | 5.828 | 23.639 | 90.00 | 104.91 | 90.00 | -199162.571 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.976 | 6.073 | 24.181 | 90.00 | 103.40 | 90.00 | -840.050 eV | 1.50% | 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.