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) | 15.409 | 6.736 | 15.572 | 90.00 | 109.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.575 | 7.097 | 15.143 | 90.00 | 112.75 | 90.00 | -1002.841 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 15.376 | 6.616 | 15.442 | 90.00 | 109.20 | 90.00 | -118051.843 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 15.434 | 6.762 | 15.572 | 90.00 | 109.45 | 90.00 | -1000.452 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.562 | 7.106 | 15.121 | 90.00 | 112.74 | 90.00 | -1002.848 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.094 | 6.614 | 15.149 | 90.00 | 106.17 | 90.00 | -118051.888 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.271 | 6.740 | 15.452 | 90.00 | 107.72 | 90.00 | -1000.434 eV | 0.45% | 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.