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 (4) | 9.880 | 16.916 | 10.006 | 90.00 | 107.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.240 | 16.218 | 9.866 | 90.00 | 109.73 | 90.00 | -990.209 eV | 2.16% | Download CIF |
| MACE-OFF | P21 (4) | 9.845 | 16.597 | 9.945 | 90.00 | 107.84 | 90.00 | -117651.304 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21 (4) | 9.936 | 16.920 | 10.078 | 90.00 | 107.70 | 90.00 | -985.525 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 9.234 | 16.278 | 9.823 | 90.00 | 108.98 | 90.00 | -990.192 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.675 | 16.234 | 9.831 | 90.00 | 108.63 | 90.00 | -117651.556 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 9.747 | 16.715 | 9.865 | 90.00 | 108.03 | 90.00 | -985.742 eV | 0.66% | 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.