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) | 6.732 | 7.650 | 13.684 | 75.20 | 86.95 | 88.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.767 | 7.607 | 13.509 | 75.61 | 88.98 | 87.09 | -473.149 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.580 | 7.497 | 13.391 | 74.78 | 85.63 | 88.38 | -51039.946 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 6.698 | 7.625 | 13.636 | 75.30 | 86.94 | 88.08 | -471.028 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.803 | 8.910 | 11.931 | 106.06 | 96.71 | 98.14 | -472.909 eV | 9.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.825 | 8.737 | 11.671 | 103.84 | 99.49 | 96.96 | -51039.666 kJ/mol | 9.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.936 | 8.976 | 11.796 | 103.62 | 98.64 | 97.90 | -470.874 eV | 10.32% | 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.