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 | P-1 (2) | 11.635 | 11.971 | 12.063 | 84.77 | 88.88 | 88.64 | - | - | Download CIF |
| MACE | P-1 (2) | 11.661 | 11.738 | 11.860 | 82.42 | 87.32 | 86.68 | -1099.288 eV | 1.19% | Download CIF |
| MACE-OFF | P-1 (2) | 11.571 | 11.750 | 11.809 | 84.80 | 86.90 | 88.77 | -110628.592 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 11.608 | 11.829 | 11.951 | 84.69 | 86.40 | 88.53 | -1095.964 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.437 | 11.570 | 12.187 | 87.87 | 81.77 | 89.87 | -1098.649 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.277 | 11.501 | 11.932 | 92.78 | 97.57 | 90.70 | -110628.527 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.474 | 11.609 | 12.149 | 92.68 | 97.17 | 90.51 | -1095.708 eV | 2.53% | 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.