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) | 10.795 | 8.105 | 13.868 | 90.00 | 129.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.004 | 8.025 | 13.288 | 90.00 | 125.12 | 90.00 | -597.269 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 10.530 | 7.937 | 13.495 | 90.00 | 129.04 | 90.00 | -86606.677 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.724 | 8.116 | 13.845 | 90.00 | 128.98 | 90.00 | -592.750 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.952 | 7.936 | 13.402 | 90.00 | 124.47 | 90.00 | -597.282 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.434 | 8.048 | 13.521 | 90.00 | 129.49 | 90.00 | -86606.591 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.609 | 8.068 | 13.931 | 90.00 | 130.06 | 90.00 | -592.502 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.