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) | 21.173 | 10.734 | 8.045 | 90.00 | 91.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.158 | 10.948 | 7.788 | 90.00 | 93.94 | 90.00 | -1305.487 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 20.901 | 10.634 | 7.882 | 90.00 | 90.52 | 90.00 | -147816.219 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 21.197 | 10.745 | 8.051 | 90.00 | 91.60 | 90.00 | -1299.411 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.132 | 10.955 | 7.790 | 90.00 | 94.26 | 90.00 | -1305.486 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.893 | 10.653 | 7.885 | 90.00 | 90.73 | 90.00 | -147816.199 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.206 | 10.814 | 8.033 | 90.00 | 91.74 | 90.00 | -1299.411 eV | 0.19% | 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.