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 (4) | 5.064 | 17.002 | 12.502 | 90.00 | 98.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.055 | 16.763 | 11.926 | 90.00 | 99.42 | 90.00 | -725.901 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 4.969 | 16.219 | 12.402 | 90.00 | 99.63 | 90.00 | -79573.813 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 5.033 | 16.833 | 12.504 | 90.00 | 99.23 | 90.00 | -722.593 eV | 0.32% | Download CIF |
| GAFF+MACE | P21 (4) | 5.065 | 16.763 | 11.927 | 90.00 | 99.54 | 90.00 | -725.887 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.975 | 16.111 | 12.545 | 90.00 | 99.81 | 90.00 | -79573.787 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 5.046 | 16.569 | 12.568 | 90.00 | 99.75 | 90.00 | -722.532 eV | 0.66% | 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.