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/c (14) | 5.916 | 9.259 | 7.874 | 90.00 | 126.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.622 | 9.585 | 8.337 | 90.00 | 128.41 | 90.00 | -224.768 eV | 2.56% | Download CIF |
| MACE-OFF | P21/c (14) | 5.209 | 9.464 | 7.851 | 90.00 | 125.04 | 90.00 | -44442.658 kJ/mol | 2.56% | Download CIF |
| UMA Best | P21/c (14) | 5.995 | 9.284 | 7.990 | 90.00 | 126.11 | 90.00 | -221.518 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.585 | 9.496 | 8.410 | 90.00 | 128.63 | 90.00 | -224.756 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.215 | 9.422 | 7.855 | 90.00 | 123.87 | 90.00 | -44442.650 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.785 | 9.364 | 8.005 | 90.00 | 124.71 | 90.00 | -221.503 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.