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) | 10.037 | 14.687 | 14.114 | 90.00 | 123.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.106 | 14.455 | 14.051 | 90.00 | 123.55 | 90.00 | -1155.786 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.933 | 14.566 | 13.970 | 90.00 | 123.53 | 90.00 | -139271.972 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 10.041 | 14.692 | 14.118 | 90.00 | 123.34 | 90.00 | -1149.994 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.923 | 14.299 | 14.068 | 90.00 | 121.83 | 90.00 | -1155.873 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.880 | 14.477 | 13.890 | 90.00 | 123.28 | 90.00 | -139271.975 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.954 | 14.513 | 14.192 | 90.00 | 122.76 | 90.00 | -1149.804 eV | 0.48% | 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.