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) | 18.271 | 8.439 | 12.378 | 90.00 | 93.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.123 | 8.131 | 11.834 | 90.00 | 95.77 | 90.00 | -1245.326 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 18.290 | 7.944 | 12.111 | 90.00 | 92.65 | 90.00 | -144985.740 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 18.360 | 8.218 | 12.376 | 90.00 | 93.90 | 90.00 | -1239.586 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.040 | 8.147 | 11.810 | 90.00 | 97.08 | 90.00 | -1245.335 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.211 | 7.904 | 12.062 | 90.00 | 95.15 | 90.00 | -144985.678 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.173 | 8.348 | 12.182 | 90.00 | 98.16 | 90.00 | -1239.239 eV | 0.99% | 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.