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) | 4.250 | 29.614 | 10.386 | 90.00 | 100.94 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 4.255 | 29.648 | 10.432 | 90.00 | 101.10 | 90.00 | -860.577 eV | 0.13% | Download CIF |
| MACE-OFF | P21 (4) | 4.147 | 29.482 | 10.303 | 90.00 | 100.97 | 90.00 | -113949.526 kJ/mol | 0.62% | Download CIF |
| UMA | P21 (4) | 4.263 | 29.687 | 10.411 | 90.00 | 100.90 | 90.00 | -857.038 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 4.191 | 29.755 | 10.531 | 90.00 | 101.47 | 90.00 | -860.581 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.099 | 29.548 | 10.385 | 90.00 | 101.16 | 90.00 | -113949.523 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21 (4) | 4.218 | 29.749 | 10.529 | 90.00 | 101.11 | 90.00 | -856.995 eV | 0.45% | 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.