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) | 8.990 | 23.048 | 15.980 | 90.00 | 96.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.915 | 22.755 | 16.013 | 90.00 | 96.68 | 90.00 | -2328.915 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 8.740 | 22.882 | 15.765 | 90.00 | 95.24 | 90.00 | -245105.433 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.992 | 23.052 | 15.983 | 90.00 | 96.13 | 90.00 | -2314.661 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.780 | 22.741 | 16.515 | 90.00 | 99.26 | 90.00 | -2329.345 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.756 | 22.859 | 15.808 | 90.00 | 94.98 | 90.00 | -245105.329 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.008 | 23.023 | 16.128 | 90.00 | 97.10 | 90.00 | -2314.455 eV | 0.30% | 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.