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) | 4.489 | 13.206 | 10.659 | 90.00 | 98.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.456 | 12.985 | 10.783 | 90.00 | 93.95 | 90.00 | -423.803 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 4.295 | 13.217 | 10.736 | 90.00 | 98.70 | 90.00 | -51790.879 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 4.490 | 13.217 | 10.665 | 90.00 | 98.87 | 90.00 | -421.652 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.326 | 13.021 | 11.092 | 90.00 | 92.37 | 90.00 | -423.826 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.265 | 13.260 | 10.884 | 90.00 | 98.08 | 90.00 | -51790.879 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.355 | 13.342 | 10.901 | 90.00 | 97.93 | 90.00 | -421.648 eV | 1.13% | 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.