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) | 8.450 | 8.030 | 12.330 | 90.00 | 92.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.587 | 7.710 | 12.096 | 90.00 | 90.01 | 90.00 | -546.742 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 7.944 | 7.275 | 10.964 | 90.00 | 93.30 | 90.00 | -49485.946 kJ/mol | 4.52% | Download CIF |
| UMA | P21 (4) | 8.231 | 8.135 | 12.115 | 90.00 | 90.87 | 90.00 | -542.307 eV | 1.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.867 | 7.686 | 12.864 | 90.00 | 91.61 | 90.00 | -546.313 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF Best | P21 (4) | 8.495 | 8.056 | 12.362 | 90.00 | 90.81 | 90.00 | -50133.461 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.692 | 8.046 | 12.569 | 90.00 | 90.80 | 90.00 | -542.592 eV | 0.95% | 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.