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 | P21/c (14) | 9.174 | 11.064 | 50.626 | 90.00 | 92.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.076 | 10.934 | 50.678 | 90.00 | 93.29 | 90.00 | -3444.974 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.129 | 10.663 | 49.991 | 90.00 | 91.36 | 90.00 | -332973.225 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.167 | 10.976 | 50.785 | 90.00 | 92.13 | 90.00 | -3435.319 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.063 | 10.768 | 50.265 | 90.00 | 91.56 | 90.00 | -3445.700 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.121 | 10.754 | 49.433 | 90.00 | 91.50 | 90.00 | -332973.063 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.185 | 10.886 | 51.285 | 90.00 | 92.14 | 90.00 | -3435.126 eV | 0.52% | 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.