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) | 14.057 | 13.869 | 8.933 | 90.00 | 95.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.852 | 13.329 | 9.447 | 90.00 | 94.35 | 90.00 | -1150.722 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 13.955 | 13.823 | 8.786 | 90.00 | 97.19 | 90.00 | -132514.481 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 14.096 | 13.893 | 8.964 | 90.00 | 95.77 | 90.00 | -1151.200 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.732 | 13.384 | 8.852 | 90.00 | 97.33 | 90.00 | -1150.584 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.440 | 13.811 | 8.208 | 90.00 | 101.92 | 90.00 | -132514.590 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.049 | 13.796 | 8.472 | 90.00 | 100.03 | 90.00 | -1151.099 eV | 2.51% | 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.