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) | 8.991 | 9.517 | 15.744 | 90.00 | 99.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.125 | 9.410 | 15.575 | 90.00 | 99.66 | 90.00 | -922.299 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.731 | 9.524 | 15.666 | 90.00 | 101.15 | 90.00 | -123169.087 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 9.001 | 9.571 | 15.777 | 90.00 | 99.35 | 90.00 | -919.263 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.841 | 9.582 | 15.772 | 90.00 | 106.19 | 90.00 | -922.104 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.852 | 9.479 | 15.790 | 90.00 | 107.07 | 90.00 | -123169.143 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.118 | 9.650 | 15.806 | 90.00 | 106.54 | 90.00 | -919.057 eV | 1.22% | 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.