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) | 7.067 | 7.098 | 18.329 | 88.44 | 86.59 | 62.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.079 | 7.132 | 18.257 | 86.23 | 87.82 | 63.57 | -550.732 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 6.906 | 7.053 | 17.606 | 87.99 | 85.96 | 62.40 | -57410.148 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 7.063 | 7.133 | 18.253 | 88.40 | 86.68 | 62.74 | -548.813 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.073 | 7.373 | 17.609 | 85.32 | 85.89 | 62.34 | -550.686 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.050 | 7.128 | 17.300 | 88.23 | 86.61 | 60.98 | -57410.144 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.229 | 7.328 | 17.701 | 87.24 | 86.14 | 60.61 | -548.770 eV | 1.86% | 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.