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) | 10.216 | 12.913 | 18.169 | 90.00 | 109.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.704 | 12.849 | 17.574 | 90.00 | 106.46 | 90.00 | -1531.952 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 10.020 | 12.480 | 17.555 | 90.00 | 108.69 | 90.00 | -148535.353 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 10.216 | 12.784 | 18.024 | 90.00 | 109.32 | 90.00 | -1526.571 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.074 | 12.495 | 17.783 | 90.00 | 107.32 | 90.00 | -1531.258 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.127 | 12.371 | 17.770 | 90.00 | 108.50 | 90.00 | -148535.268 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.192 | 12.568 | 17.988 | 90.00 | 108.52 | 90.00 | -1526.574 eV | 0.72% | 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.