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) | 7.319 | 7.596 | 14.809 | 76.65 | 89.94 | 87.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.271 | 7.532 | 14.664 | 77.80 | 89.17 | 87.55 | -528.891 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.231 | 7.545 | 14.650 | 76.54 | 89.22 | 86.86 | -70388.906 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 7.331 | 7.619 | 14.840 | 76.66 | 89.93 | 87.10 | -526.572 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.140 | 7.360 | 14.869 | 81.26 | 85.56 | 89.18 | -529.013 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.080 | 7.538 | 15.235 | 76.28 | 86.72 | 89.63 | -70388.828 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.110 | 7.739 | 15.462 | 103.96 | 91.87 | 90.41 | -526.403 eV | 4.54% | 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.