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) | 14.280 | 4.678 | 18.934 | 90.00 | 122.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.036 | 4.030 | 19.648 | 90.00 | 116.69 | 90.00 | -681.069 eV | 4.37% | Download CIF |
| MACE-OFF | P21/c (14) | 13.752 | 4.446 | 18.331 | 90.00 | 120.66 | 90.00 | -72456.790 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 14.288 | 4.680 | 18.942 | 90.00 | 122.65 | 90.00 | -679.814 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.517 | 5.436 | 18.880 | 90.00 | 130.65 | 90.00 | -679.767 eV | 4.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.620 | 5.359 | 18.178 | 90.00 | 131.66 | 90.00 | -72456.337 kJ/mol | 4.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.064 | 5.383 | 19.513 | 90.00 | 132.23 | 90.00 | -679.544 eV | 4.16% | 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.