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) | 7.761 | 11.546 | 10.412 | 90.00 | 119.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.697 | 11.384 | 10.325 | 90.00 | 121.09 | 90.00 | -553.863 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.648 | 10.742 | 11.053 | 90.00 | 124.16 | 90.00 | -62166.344 kJ/mol | 2.86% | Download CIF |
| UMA Best | P21/c (14) | 7.717 | 11.508 | 10.371 | 90.00 | 119.48 | 90.00 | -550.147 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.532 | 11.422 | 10.719 | 90.00 | 122.67 | 90.00 | -553.867 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.608 | 10.750 | 11.086 | 90.00 | 124.15 | 90.00 | -62166.346 kJ/mol | 2.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.526 | 11.524 | 10.687 | 90.00 | 120.99 | 90.00 | -550.066 eV | 1.12% | 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.