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) | 15.916 | 3.955 | 15.372 | 90.00 | 112.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.712 | 4.065 | 14.965 | 90.00 | 113.67 | 90.00 | -630.547 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 15.350 | 3.883 | 14.333 | 90.00 | 111.05 | 90.00 | -64134.363 kJ/mol | 2.19% | Download CIF |
| UMA Best | P21/c (14) | 15.931 | 3.957 | 15.380 | 90.00 | 112.81 | 90.00 | -626.845 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.623 | 4.702 | 13.528 | 90.00 | 104.46 | 90.00 | -630.538 eV | 7.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.964 | 4.688 | 12.558 | 90.00 | 97.53 | 90.00 | -64134.198 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.043 | 4.415 | 14.129 | 90.00 | 105.08 | 90.00 | -626.759 eV | 4.92% | 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.