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) | 7.638 | 9.151 | 9.624 | 84.68 | 70.35 | 68.04 | - | - | Download CIF |
| MACE | P-1 (2) | 7.246 | 8.781 | 9.320 | 84.16 | 70.13 | 68.09 | -397.079 eV | 2.13% | Download CIF |
| MACE-OFF | P-1 (2) | 7.609 | 8.838 | 9.533 | 84.37 | 68.67 | 65.83 | -48794.401 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 7.636 | 9.086 | 9.614 | 84.72 | 70.31 | 67.67 | -395.245 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.276 | 8.785 | 9.334 | 84.17 | 70.16 | 67.51 | -397.070 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.603 | 8.937 | 9.411 | 83.42 | 69.60 | 65.74 | -48794.357 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.621 | 9.086 | 9.537 | 83.91 | 70.41 | 66.99 | -395.177 eV | 0.48% | 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.