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) | 7.891 | 11.153 | 16.447 | 90.00 | 116.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.866 | 11.115 | 16.216 | 90.00 | 116.35 | 90.00 | -893.700 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.810 | 10.935 | 16.369 | 90.00 | 117.03 | 90.00 | -107326.820 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.908 | 11.157 | 16.445 | 90.00 | 116.56 | 90.00 | -890.955 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.166 | 10.877 | 16.281 | 90.00 | 118.93 | 90.00 | -893.699 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.983 | 10.690 | 16.526 | 90.00 | 117.74 | 90.00 | -107326.680 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.332 | 10.810 | 16.494 | 90.00 | 118.34 | 90.00 | -890.810 eV | 1.65% | 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.