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 | P21 (4) | 6.563 | 8.881 | 12.728 | 90.00 | 103.74 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.427 | 8.720 | 12.589 | 90.00 | 103.80 | 90.00 | -466.883 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 6.382 | 8.540 | 12.582 | 90.00 | 102.54 | 90.00 | -54876.964 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 6.534 | 8.832 | 12.702 | 90.00 | 104.06 | 90.00 | -465.804 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 6.484 | 9.006 | 11.829 | 90.00 | 102.57 | 90.00 | -466.876 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.471 | 8.908 | 11.873 | 90.00 | 104.38 | 90.00 | -54876.944 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 6.670 | 9.125 | 12.004 | 90.00 | 105.60 | 90.00 | -465.624 eV | 1.85% | 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.