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) | 11.210 | 15.181 | 7.734 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.796 | 15.242 | 7.245 | 90.00 | 99.47 | 90.00 | -827.374 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.776 | 14.957 | 7.555 | 90.00 | 102.11 | 90.00 | -105328.474 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 11.004 | 15.100 | 7.676 | 90.00 | 102.57 | 90.00 | -823.325 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.719 | 15.515 | 7.257 | 90.00 | 101.76 | 90.00 | -827.329 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.812 | 14.907 | 7.661 | 90.00 | 106.11 | 90.00 | -105328.346 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.170 | 14.892 | 7.809 | 90.00 | 107.69 | 90.00 | -823.144 eV | 0.99% | 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.