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) | 5.572 | 9.100 | 15.688 | 90.00 | 91.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.207 | 8.768 | 15.685 | 90.00 | 92.41 | 90.00 | -517.442 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 5.441 | 8.898 | 15.376 | 90.00 | 91.73 | 90.00 | -69674.466 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 5.588 | 9.211 | 15.732 | 90.00 | 91.59 | 90.00 | -513.103 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.205 | 8.771 | 15.808 | 90.00 | 91.66 | 90.00 | -517.357 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.435 | 8.792 | 15.365 | 90.00 | 90.68 | 90.00 | -69674.455 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.604 | 8.983 | 16.006 | 90.00 | 90.60 | 90.00 | -513.033 eV | 0.73% | 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.