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) | 10.175 | 8.837 | 18.881 | 90.00 | 113.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.864 | 8.720 | 18.263 | 90.00 | 111.88 | 90.00 | -968.044 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 10.180 | 7.990 | 15.199 | 90.00 | 106.24 | 90.00 | -106150.624 kJ/mol | 5.54% | Download CIF |
| UMA Best | P21/c (14) | 10.172 | 8.835 | 18.884 | 90.00 | 113.67 | 90.00 | -961.800 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.944 | 8.780 | 18.442 | 90.00 | 113.24 | 90.00 | -967.764 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.836 | 8.389 | 18.710 | 90.00 | 112.47 | 90.00 | -107141.661 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.082 | 8.849 | 18.909 | 90.00 | 113.25 | 90.00 | -961.746 eV | 0.24% | 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.