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) | 9.389 | 8.957 | 19.993 | 90.00 | 110.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.204 | 8.656 | 19.560 | 90.00 | 110.14 | 90.00 | -1035.673 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 9.271 | 8.744 | 20.056 | 90.00 | 110.97 | 90.00 | -132547.644 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 9.389 | 8.959 | 20.004 | 90.00 | 110.61 | 90.00 | -1030.228 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.453 | 8.475 | 19.332 | 90.00 | 110.22 | 90.00 | -1035.690 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.124 | 8.437 | 19.395 | 90.00 | 113.72 | 90.00 | -132547.273 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.438 | 8.596 | 19.245 | 90.00 | 112.62 | 90.00 | -1029.637 eV | 3.34% | 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.