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) | 12.847 | 8.141 | 19.754 | 90.00 | 94.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.231 | 8.266 | 19.573 | 90.00 | 93.44 | 90.00 | -1396.353 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 12.629 | 7.930 | 19.263 | 90.00 | 93.59 | 90.00 | -141275.058 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 12.852 | 8.143 | 19.759 | 90.00 | 94.66 | 90.00 | -1389.215 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.472 | 8.280 | 19.241 | 90.00 | 92.90 | 90.00 | -1396.112 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.682 | 8.100 | 18.965 | 90.00 | 93.97 | 90.00 | -141274.795 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.859 | 8.250 | 19.295 | 90.00 | 94.05 | 90.00 | -1388.999 eV | 0.68% | 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.