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) | 6.084 | 7.036 | 17.272 | 89.09 | 81.78 | 65.36 | - | - | Download CIF |
| MACE | P-1 (2) | 6.029 | 7.180 | 17.031 | 88.77 | 80.64 | 65.34 | -459.071 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 5.993 | 6.974 | 17.122 | 88.49 | 80.87 | 65.14 | -51928.683 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 6.089 | 7.040 | 17.289 | 89.08 | 81.78 | 65.36 | -457.626 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.988 | 7.225 | 16.899 | 83.30 | 80.23 | 66.27 | -459.084 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.977 | 6.885 | 17.240 | 83.79 | 80.51 | 65.57 | -51928.689 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.151 | 6.988 | 17.581 | 82.97 | 80.35 | 63.95 | -457.567 eV | 1.43% | 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.