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) | 8.018 | 5.479 | 13.554 | 90.00 | 106.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.563 | 5.626 | 12.626 | 90.00 | 106.08 | 90.00 | -395.271 eV | 2.57% | Download CIF |
| MACE-OFF | P21 (4) | 7.938 | 5.248 | 13.185 | 90.00 | 106.94 | 90.00 | -41399.018 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 8.017 | 5.475 | 13.542 | 90.00 | 106.55 | 90.00 | -393.321 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.615 | 5.640 | 12.730 | 90.00 | 106.09 | 90.00 | -395.093 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.006 | 5.302 | 13.350 | 90.00 | 106.96 | 90.00 | -41398.977 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21 (4) | 8.044 | 5.402 | 13.505 | 90.00 | 106.77 | 90.00 | -393.308 eV | 0.38% | 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.