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) | 5.972 | 12.017 | 12.584 | 90.00 | 110.98 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.972 | 12.017 | 12.584 | 90.00 | 110.98 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.879 | 12.229 | 12.334 | 90.00 | 113.41 | 90.00 | -108031.938 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 6.031 | 12.221 | 12.703 | 90.00 | 111.12 | 90.00 | -503.971 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.972 | 12.017 | 12.584 | 90.00 | 110.98 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.962 | 11.038 | 12.908 | 90.00 | 104.72 | 90.00 | -108031.692 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21 (4) | 6.013 | 12.315 | 11.886 | 90.00 | 96.74 | 90.00 | -503.969 eV | 2.77% | 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.