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) | 7.426 | 7.661 | 16.151 | 90.00 | 98.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.747 | 6.861 | 16.447 | 90.00 | 96.04 | 90.00 | -581.651 eV | 2.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.300 | 7.613 | 16.104 | 90.00 | 98.03 | 90.00 | -80204.773 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21 (4) | 7.478 | 7.702 | 16.266 | 90.00 | 98.17 | 90.00 | -578.046 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 7.825 | 6.810 | 16.419 | 90.00 | 94.81 | 90.00 | -581.657 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.163 | 7.731 | 15.922 | 90.00 | 90.37 | 90.00 | -80204.618 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 7.405 | 7.859 | 15.918 | 90.00 | 90.39 | 90.00 | -577.899 eV | 1.44% | 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.