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) | 9.621 | 9.708 | 9.720 | 101.03 | 117.60 | 105.00 | - | - | Download CIF |
| MACE | P-1 (2) | 9.572 | 9.604 | 9.803 | 118.36 | 101.65 | 104.16 | -480.901 eV | 3.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.395 | 9.424 | 9.627 | 105.10 | 100.71 | 116.06 | -72052.287 kJ/mol | 4.00% | Download CIF |
| UMA Best | P-1 (2) | 9.690 | 9.785 | 9.801 | 101.03 | 117.68 | 104.89 | -477.190 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.469 | 9.629 | 9.901 | 118.64 | 102.77 | 103.50 | -480.904 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.393 | 9.632 | 9.708 | 105.07 | 101.14 | 118.01 | -72052.306 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.722 | 9.774 | 9.858 | 102.15 | 104.61 | 117.50 | -477.157 eV | 2.99% | 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.