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) | 6.846 | 15.736 | 7.062 | 90.00 | 97.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.704 | 16.075 | 6.759 | 90.00 | 97.83 | 90.00 | -480.179 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.763 | 15.706 | 6.748 | 90.00 | 96.23 | 90.00 | -65527.541 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.852 | 15.752 | 7.067 | 90.00 | 97.27 | 90.00 | -479.830 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.046 | 15.894 | 6.625 | 90.00 | 101.68 | 90.00 | -480.111 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.017 | 15.020 | 6.655 | 90.00 | 100.40 | 90.00 | -65527.500 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.269 | 15.187 | 7.040 | 90.00 | 102.70 | 90.00 | -479.608 eV | 2.17% | 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.