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) | 18.576 | 7.660 | 11.723 | 90.00 | 95.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.159 | 8.000 | 11.315 | 90.00 | 98.85 | 90.00 | -1144.216 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 18.458 | 7.591 | 11.052 | 90.00 | 92.89 | 90.00 | -140989.660 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 18.562 | 7.660 | 11.710 | 90.00 | 95.87 | 90.00 | -1138.927 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.149 | 8.007 | 11.312 | 90.00 | 98.89 | 90.00 | -1144.218 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.467 | 7.658 | 11.013 | 90.00 | 92.16 | 90.00 | -140989.596 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.698 | 7.827 | 11.241 | 90.00 | 93.76 | 90.00 | -1138.869 eV | 1.36% | 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.