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) | 7.632 | 7.920 | 9.244 | 109.30 | 91.28 | 93.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.274 | 8.015 | 9.268 | 66.11 | 85.85 | 86.70 | -336.642 eV | 6.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.382 | 7.904 | 9.114 | 110.75 | 92.43 | 93.31 | -38249.428 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.634 | 7.932 | 9.257 | 109.33 | 91.34 | 92.99 | -335.427 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.009 | 8.166 | 9.546 | 66.11 | 80.88 | 86.03 | -336.721 eV | 8.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.278 | 7.993 | 9.002 | 111.29 | 92.43 | 90.94 | -38249.431 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.366 | 8.092 | 9.121 | 68.77 | 87.46 | 88.98 | -335.380 eV | 5.64% | 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.