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) | 7.660 | 7.732 | 9.041 | 104.05 | 95.00 | 103.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.071 | 7.998 | 9.270 | 100.44 | 96.11 | 92.70 | -339.985 eV | 3.68% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.637 | 7.679 | 9.008 | 104.02 | 95.15 | 103.16 | -57182.353 kJ/mol | 0.24% | Download CIF |
| UMA | P-1 (2) | 7.714 | 7.857 | 9.139 | 103.50 | 95.92 | 102.81 | -338.908 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.490 | 7.671 | 10.511 | 85.74 | 73.15 | 69.67 | -340.270 eV | 10.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.370 | 8.548 | 9.588 | 73.81 | 81.71 | 65.43 | -57182.241 kJ/mol | 10.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.770 | 7.805 | 9.244 | 102.91 | 97.71 | 102.75 | -338.907 eV | 1.16% | 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.