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/c (14) | 7.631 | 9.235 | 7.196 | 90.00 | 104.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.166 | 9.322 | 7.117 | 90.00 | 107.83 | 90.00 | -315.073 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.666 | 8.903 | 6.987 | 90.00 | 104.13 | 90.00 | -34818.554 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 7.642 | 9.271 | 7.233 | 90.00 | 104.74 | 90.00 | -314.637 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.497 | 8.765 | 7.294 | 90.00 | 103.90 | 90.00 | -314.887 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.570 | 8.861 | 6.903 | 90.00 | 100.24 | 90.00 | -34818.528 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.593 | 9.171 | 7.274 | 90.00 | 100.35 | 90.00 | -314.497 eV | 0.79% | 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.