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) | 4.625 | 20.378 | 12.631 | 90.00 | 99.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.617 | 20.375 | 12.648 | 90.00 | 98.60 | 90.00 | -813.344 eV | 0.09% | Download CIF |
| MACE-OFF | P21/c (14) | 4.605 | 20.176 | 12.434 | 90.00 | 98.49 | 90.00 | -97149.607 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 4.628 | 20.398 | 12.648 | 90.00 | 99.02 | 90.00 | -809.929 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.608 | 20.385 | 12.613 | 90.00 | 97.00 | 90.00 | -813.384 eV | 0.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.606 | 20.262 | 12.355 | 90.00 | 98.22 | 90.00 | -97149.602 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.613 | 20.681 | 12.663 | 90.00 | 99.35 | 90.00 | -809.891 eV | 0.36% | 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.