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) | 10.091 | 10.813 | 11.051 | 68.21 | 81.89 | 70.73 | - | - | Download CIF |
| MACE | P-1 (2) | 10.092 | 10.587 | 10.836 | 69.87 | 82.32 | 67.83 | -721.672 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 10.119 | 10.728 | 10.858 | 67.98 | 81.45 | 70.71 | -81784.719 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 10.095 | 10.818 | 11.059 | 68.20 | 81.93 | 70.76 | -717.659 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.050 | 10.613 | 10.759 | 71.65 | 81.42 | 67.88 | -721.563 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.523 | 10.583 | 11.600 | 75.38 | 76.91 | 67.23 | -81784.432 kJ/mol | 3.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.637 | 10.846 | 11.650 | 77.20 | 75.77 | 68.20 | -717.111 eV | 3.34% | 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.