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) | 4.912 | 5.691 | 10.464 | 82.21 | 79.72 | 78.96 | - | - | Download CIF |
| MACE | P-1 (2) | 4.696 | 5.837 | 9.566 | 85.44 | 80.81 | 84.44 | -184.177 eV | 3.50% | Download CIF |
| MACE-OFF | P-1 (2) | 4.788 | 5.576 | 10.034 | 83.59 | 78.05 | 78.49 | -25812.549 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 4.926 | 5.752 | 10.431 | 82.86 | 79.76 | 78.74 | -184.104 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.471 | 5.799 | 8.263 | 72.74 | 80.00 | 85.32 | -184.333 eV | 7.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.523 | 5.684 | 8.598 | 74.34 | 79.91 | 87.84 | -25812.637 kJ/mol | 6.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.547 | 5.743 | 8.877 | 73.79 | 80.95 | 88.36 | -184.060 eV | 6.60% | 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.