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 (4) | 10.108 | 9.993 | 10.784 | 90.00 | 93.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.699 | 10.505 | 10.217 | 90.00 | 90.03 | 90.00 | -715.641 eV | 2.74% | Download CIF |
| MACE-OFF | P21 (4) | 10.042 | 9.601 | 10.620 | 90.00 | 91.02 | 90.00 | -89279.525 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21 (4) | 10.164 | 9.991 | 10.866 | 90.00 | 92.76 | 90.00 | -712.663 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 9.836 | 10.236 | 10.177 | 90.00 | 91.25 | 90.00 | -715.432 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.048 | 9.528 | 10.490 | 90.00 | 92.37 | 90.00 | -89279.917 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 10.198 | 9.703 | 10.742 | 90.00 | 92.46 | 90.00 | -712.884 eV | 0.80% | 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.