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) | 6.006 | 24.785 | 12.032 | 90.00 | 119.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.694 | 23.575 | 11.484 | 90.00 | 116.08 | 90.00 | -1055.071 eV | 2.71% | Download CIF |
| MACE-OFF | P21/c (14) | 5.778 | 24.440 | 11.650 | 90.00 | 117.97 | 90.00 | -120627.353 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 6.006 | 24.777 | 12.028 | 90.00 | 119.03 | 90.00 | -1050.914 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.700 | 23.888 | 11.273 | 90.00 | 115.28 | 90.00 | -1055.108 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.760 | 24.518 | 11.540 | 90.00 | 117.79 | 90.00 | -120627.249 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.956 | 25.015 | 11.561 | 90.00 | 117.26 | 90.00 | -1050.764 eV | 1.11% | 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.