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 | P1 (1) | 6.888 | 12.386 | 15.751 | 104.81 | 94.70 | 99.52 | - | - | Download CIF |
| MACE | P1 (1) | 6.505 | 12.796 | 15.857 | 106.92 | 95.00 | 98.15 | -825.295 eV | 1.94% | Download CIF |
| MACE-OFF | P1 (1) | 6.813 | 12.165 | 15.753 | 104.47 | 94.77 | 99.50 | -105556.452 kJ/mol | 0.52% | Download CIF |
| UMA Best | P1 (1) | 6.840 | 12.413 | 15.741 | 104.60 | 94.80 | 99.43 | -822.071 eV | 0.20% | Download CIF |
| GAFF+MACE | P1 (1) | 6.410 | 12.764 | 15.839 | 106.21 | 96.41 | 95.09 | -825.345 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.682 | 12.116 | 15.839 | 104.78 | 94.96 | 96.68 | -105556.407 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P1 (1) | 6.715 | 12.351 | 15.949 | 104.82 | 94.86 | 96.37 | -821.905 eV | 0.98% | 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.