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) | 16.477 | 9.290 | 21.167 | 90.00 | 90.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 16.473 | 9.183 | 21.033 | 90.00 | 90.95 | 90.00 | -2165.014 eV | 0.34% | Download CIF |
| MACE-OFF | P21 (4) | 16.326 | 9.071 | 20.923 | 90.00 | 90.08 | 90.00 | -235702.061 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 16.482 | 9.291 | 21.173 | 90.00 | 90.53 | 90.00 | -2154.634 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 16.438 | 9.133 | 21.011 | 90.00 | 90.71 | 90.00 | -2165.199 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.290 | 9.026 | 20.970 | 90.00 | 90.20 | 90.00 | -235702.035 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 16.440 | 9.261 | 21.144 | 90.00 | 90.72 | 90.00 | -2154.559 eV | 0.12% | 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.