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) | 17.852 | 11.123 | 7.503 | 90.00 | 95.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.799 | 10.924 | 7.392 | 90.00 | 95.75 | 90.00 | -985.237 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 17.774 | 10.798 | 7.092 | 90.00 | 95.16 | 90.00 | -105817.182 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 17.912 | 11.129 | 7.359 | 90.00 | 95.78 | 90.00 | -982.926 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.837 | 10.805 | 7.430 | 90.00 | 95.81 | 90.00 | -985.232 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.821 | 10.699 | 7.120 | 90.00 | 95.12 | 90.00 | -105817.176 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.828 | 10.829 | 7.514 | 90.00 | 95.51 | 90.00 | -982.748 eV | 0.49% | 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.