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) | 5.776 | 34.777 | 7.466 | 90.00 | 90.38 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.760 | 33.827 | 7.419 | 90.00 | 91.94 | 90.00 | -1050.426 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 5.631 | 34.517 | 7.418 | 90.00 | 90.46 | 90.00 | -130837.885 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 5.778 | 34.797 | 7.470 | 90.00 | 90.37 | 90.00 | -1045.672 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.751 | 33.939 | 7.416 | 90.00 | 92.20 | 90.00 | -1050.401 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.559 | 34.110 | 7.530 | 90.00 | 90.29 | 90.00 | -130837.951 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 5.727 | 35.322 | 7.572 | 90.00 | 90.52 | 90.00 | -1045.583 eV | 0.65% | 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.