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) | 4.196 | 7.013 | 14.453 | 90.00 | 90.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.187 | 6.939 | 14.367 | 90.00 | 90.79 | 90.00 | -268.576 eV | 0.33% | Download CIF |
| MACE-OFF | P21 (4) | 4.100 | 6.915 | 14.121 | 90.00 | 93.97 | 90.00 | -40958.337 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 4.203 | 7.025 | 14.467 | 90.00 | 90.97 | 90.00 | -268.575 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 4.108 | 6.886 | 14.596 | 90.00 | 90.47 | 90.00 | -268.568 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.798 | 7.002 | 15.001 | 90.00 | 91.70 | 90.00 | -40958.381 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21 (4) | 4.032 | 7.015 | 15.106 | 90.00 | 90.87 | 90.00 | -268.542 eV | 1.42% | 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.