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) | 11.484 | 11.942 | 10.239 | 90.00 | 113.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.905 | 11.794 | 9.754 | 90.00 | 113.69 | 90.00 | -888.304 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 10.527 | 11.911 | 10.341 | 90.00 | 113.99 | 90.00 | -101022.167 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 11.372 | 11.935 | 10.170 | 90.00 | 113.07 | 90.00 | -885.685 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.747 | 12.271 | 10.652 | 90.00 | 117.27 | 90.00 | -888.031 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.164 | 12.009 | 10.643 | 90.00 | 116.02 | 90.00 | -101022.079 kJ/mol | 2.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.927 | 12.162 | 10.225 | 90.00 | 113.16 | 90.00 | -885.550 eV | 1.15% | 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.