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) | 9.264 | 8.203 | 13.047 | 90.00 | 124.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.779 | 7.906 | 12.446 | 90.00 | 125.02 | 90.00 | -534.147 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.197 | 8.071 | 12.974 | 90.00 | 125.03 | 90.00 | -61209.553 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 9.277 | 8.250 | 13.014 | 90.00 | 124.34 | 90.00 | -532.120 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.961 | 7.772 | 12.386 | 90.00 | 123.42 | 90.00 | -534.028 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.277 | 8.016 | 12.970 | 90.00 | 124.47 | 90.00 | -61209.494 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.359 | 8.216 | 12.940 | 90.00 | 123.47 | 90.00 | -532.118 eV | 0.44% | 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.