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) | 9.841 | 9.958 | 10.008 | 90.28 | 104.27 | 109.23 | - | - | Download CIF |
| MACE | P-1 (2) | 9.674 | 9.810 | 10.037 | 102.57 | 90.86 | 109.55 | -623.319 eV | 2.99% | Download CIF |
| MACE-OFF | P-1 (2) | 9.696 | 9.792 | 9.876 | 89.32 | 74.84 | 70.71 | -75364.198 kJ/mol | 7.12% | Download CIF |
| UMA Best | P-1 (2) | 9.842 | 9.964 | 10.011 | 90.30 | 104.29 | 109.20 | -620.502 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.691 | 9.714 | 9.975 | 91.50 | 96.76 | 110.36 | -623.290 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.563 | 9.728 | 9.868 | 89.51 | 77.56 | 71.40 | -75364.186 kJ/mol | 7.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.660 | 9.970 | 10.111 | 91.44 | 102.01 | 109.17 | -620.488 eV | 0.82% | 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.