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) | 20.499 | 5.656 | 17.205 | 90.00 | 107.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.623 | 5.614 | 16.930 | 90.00 | 105.05 | 90.00 | -1271.663 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 19.922 | 5.504 | 16.851 | 90.00 | 105.06 | 90.00 | -139616.833 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 20.558 | 5.581 | 17.402 | 90.00 | 106.49 | 90.00 | -1267.266 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.294 | 5.412 | 17.082 | 90.00 | 110.68 | 90.00 | -1271.629 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.195 | 5.265 | 17.013 | 90.00 | 110.29 | 90.00 | -139616.530 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.372 | 5.549 | 17.262 | 90.00 | 106.54 | 90.00 | -1267.427 eV | 0.54% | 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.