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 | P-1 (2) | 7.449 | 9.848 | 10.086 | 73.16 | 77.60 | 71.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.650 | 9.921 | 9.926 | 71.88 | 77.53 | 70.48 | -456.872 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.408 | 9.529 | 9.999 | 71.55 | 78.29 | 71.30 | -53933.308 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.454 | 9.855 | 10.096 | 73.13 | 77.61 | 71.61 | -455.491 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.977 | 9.628 | 9.887 | 67.90 | 78.77 | 69.43 | -456.922 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.353 | 9.716 | 9.956 | 69.24 | 78.73 | 71.27 | -53933.309 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.424 | 10.038 | 10.068 | 70.12 | 78.57 | 71.76 | -455.461 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.