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) | 18.556 | 5.956 | 24.855 | 90.00 | 102.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 18.539 | 5.952 | 24.833 | 90.00 | 102.25 | 90.00 | -1770.319 eV | 0.04% | Download CIF |
| MACE-OFF | P21 (4) | 18.387 | 5.751 | 24.677 | 90.00 | 102.19 | 90.00 | -223717.153 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 18.560 | 5.957 | 24.861 | 90.00 | 102.27 | 90.00 | -1762.410 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 18.360 | 5.878 | 25.100 | 90.00 | 101.90 | 90.00 | -1770.319 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 18.117 | 5.738 | 25.075 | 90.00 | 101.98 | 90.00 | -223717.061 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 18.353 | 5.904 | 25.218 | 90.00 | 101.73 | 90.00 | -1762.269 eV | 0.62% | 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.