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) | 11.689 | 5.846 | 22.182 | 90.00 | 119.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.735 | 5.720 | 22.161 | 90.00 | 119.17 | 90.00 | -989.608 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 11.619 | 5.687 | 22.026 | 90.00 | 119.35 | 90.00 | -112156.454 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 11.822 | 5.806 | 22.198 | 90.00 | 118.91 | 90.00 | -984.552 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.681 | 5.713 | 22.355 | 90.00 | 117.10 | 90.00 | -989.645 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.369 | 5.663 | 22.394 | 90.00 | 119.35 | 90.00 | -112156.342 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.738 | 5.771 | 22.507 | 90.00 | 118.62 | 90.00 | -984.511 eV | 0.56% | 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.