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) | 13.146 | 8.332 | 16.336 | 90.00 | 90.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.113 | 8.277 | 16.254 | 90.00 | 90.13 | 90.00 | -1161.917 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.919 | 8.208 | 16.258 | 90.00 | 90.05 | 90.00 | -153223.112 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 13.150 | 8.335 | 16.340 | 90.00 | 90.31 | 90.00 | -1156.017 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.224 | 8.164 | 16.202 | 90.00 | 90.49 | 90.00 | -1161.921 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.700 | 8.242 | 16.293 | 90.00 | 91.45 | 90.00 | -153223.209 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.387 | 8.356 | 16.111 | 90.00 | 90.90 | 90.00 | -1155.980 eV | 0.64% | 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.