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) | 6.772 | 16.608 | 9.575 | 90.00 | 134.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.595 | 16.503 | 9.342 | 90.00 | 134.32 | 90.00 | -515.034 eV | 0.95% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.707 | 16.583 | 9.461 | 90.00 | 134.30 | 90.00 | -81840.827 kJ/mol | 0.39% | Download CIF |
| UMA | P21/c (14) | 6.818 | 16.796 | 9.660 | 90.00 | 134.41 | 90.00 | -512.706 eV | 0.45% | Download CIF |
| GAFF+MACE | P21 (4) | 5.271 | 17.092 | 8.259 | 90.00 | 97.77 | 90.00 | -514.417 eV | 9.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.265 | 16.704 | 8.497 | 90.00 | 96.51 | 90.00 | -81840.711 kJ/mol | 9.19% | Download CIF |
| GAFF+UMA | P21 (4) | 5.752 | 15.792 | 9.030 | 90.00 | 101.55 | 90.00 | -512.414 eV | 7.32% | 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.