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) | 5.125 | 7.715 | 9.310 | 99.72 | 96.58 | 103.92 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.125 | 7.715 | 9.310 | 99.72 | 96.58 | 103.92 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 4.991 | 6.768 | 8.715 | 99.52 | 96.49 | 100.79 | -39477.731 kJ/mol | 3.87% | Download CIF |
| UMA | P-1 (2) | 5.150 | 7.938 | 9.577 | 100.03 | 96.03 | 103.93 | -222.472 eV | 1.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.658 | 8.112 | 10.488 | 74.84 | 88.76 | 79.94 | -222.650 eV | 9.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.646 | 8.372 | 10.401 | 112.08 | 92.28 | 101.50 | -39476.619 kJ/mol | 6.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.138 | 8.035 | 9.685 | 102.64 | 94.78 | 103.11 | -222.404 eV | 1.91% | 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.