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) | 10.308 | 10.857 | 12.121 | 71.22 | 65.70 | 70.21 | - | - | Download CIF |
| MACE | P-1 (2) | 9.961 | 10.379 | 11.656 | 72.59 | 66.92 | 70.67 | -730.816 eV | 2.22% | Download CIF |
| MACE-OFF | P-1 (2) | 9.770 | 10.467 | 11.668 | 70.98 | 68.42 | 70.64 | -85241.686 kJ/mol | 2.40% | Download CIF |
| UMA Best | P-1 (2) | 10.286 | 10.817 | 12.103 | 71.25 | 66.01 | 70.24 | -726.535 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.947 | 10.387 | 11.676 | 72.60 | 66.87 | 70.27 | -730.830 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.877 | 10.679 | 11.742 | 69.08 | 67.61 | 66.66 | -85241.685 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.184 | 10.941 | 12.040 | 69.20 | 66.51 | 66.73 | -726.506 eV | 1.02% | 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.