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) | 13.055 | 19.353 | 13.676 | 90.00 | 117.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.850 | 19.421 | 13.156 | 90.00 | 117.94 | 90.00 | -1981.348 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 12.778 | 18.729 | 13.526 | 90.00 | 117.27 | 90.00 | -208182.135 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 13.056 | 19.354 | 13.677 | 90.00 | 117.31 | 90.00 | -1970.508 eV | 0.00% | Download CIF |
| GAFF+MACE | P21 (4) | 12.750 | 19.148 | 13.454 | 90.00 | 118.26 | 90.00 | -1981.414 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.767 | 18.554 | 13.401 | 90.00 | 115.10 | 90.00 | -208181.836 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21 (4) | 12.950 | 18.975 | 13.543 | 90.00 | 115.03 | 90.00 | -1970.167 eV | 0.83% | 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.