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) | 6.783 | 8.980 | 17.306 | 87.76 | 88.25 | 88.88 | - | - | Download CIF |
| MACE | P-1 (2) | 6.816 | 8.731 | 17.188 | 86.17 | 87.60 | 88.19 | -674.587 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.683 | 8.599 | 16.888 | 87.21 | 86.71 | 89.60 | -80934.047 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 6.791 | 8.985 | 17.317 | 87.75 | 88.20 | 88.87 | -672.201 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.787 | 8.567 | 17.548 | 85.62 | 88.37 | 86.94 | -674.586 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.378 | 8.554 | 17.692 | 85.50 | 87.19 | 86.70 | -80934.059 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.574 | 9.015 | 17.723 | 84.92 | 87.18 | 86.86 | -672.190 eV | 1.53% | 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.