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) | 6.982 | 14.973 | 13.081 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.700 | 14.455 | 12.408 | 90.00 | 97.46 | 90.00 | -892.090 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.160 | 14.267 | 10.816 | 90.00 | 92.46 | 90.00 | -120792.843 kJ/mol | 4.51% | Download CIF |
| UMA Best | P21/c (14) | 6.902 | 14.881 | 12.954 | 90.00 | 96.70 | 90.00 | -880.624 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.658 | 14.616 | 12.347 | 90.00 | 96.27 | 90.00 | -892.070 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.154 | 13.992 | 12.425 | 90.00 | 96.56 | 90.00 | -121855.466 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.908 | 14.850 | 12.905 | 90.00 | 96.84 | 90.00 | -880.655 eV | 0.55% | 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.