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) | 5.373 | 17.510 | 9.837 | 90.00 | 119.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.561 | 18.073 | 10.065 | 90.00 | 122.42 | 90.00 | -534.334 eV | 1.81% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.379 | 17.487 | 9.835 | 90.00 | 119.22 | 90.00 | -85928.386 kJ/mol | 0.05% | Download CIF |
| UMA | P21/c (14) | 5.423 | 17.718 | 9.923 | 90.00 | 119.12 | 90.00 | -534.251 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.919 | 24.147 | 9.906 | 90.00 | 112.00 | 90.00 | -534.340 eV | 11.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.707 | 20.407 | 9.427 | 90.00 | 119.10 | 90.00 | -85928.236 kJ/mol | 5.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.668 | 21.496 | 9.867 | 90.00 | 118.22 | 90.00 | -533.937 eV | 6.11% | 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.