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) | 11.075 | 7.605 | 13.357 | 90.00 | 100.21 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.401 | 7.413 | 12.776 | 90.00 | 99.11 | 90.00 | -719.928 eV | 2.26% | Download CIF |
| MACE-OFF | P21 (4) | 10.828 | 7.444 | 12.963 | 90.00 | 98.91 | 90.00 | -94923.760 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 11.079 | 7.607 | 13.363 | 90.00 | 100.15 | 90.00 | -716.562 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.468 | 7.508 | 12.932 | 90.00 | 98.69 | 90.00 | -719.825 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.804 | 7.552 | 12.948 | 90.00 | 97.35 | 90.00 | -94923.585 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 11.043 | 7.622 | 13.316 | 90.00 | 98.01 | 90.00 | -716.434 eV | 0.34% | 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.