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) | 7.333 | 9.773 | 10.344 | 67.45 | 76.54 | 79.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.252 | 9.719 | 10.267 | 65.46 | 73.20 | 78.23 | -467.799 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.118 | 9.517 | 10.081 | 68.40 | 76.63 | 79.42 | -50843.864 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 7.284 | 9.745 | 10.333 | 67.62 | 76.50 | 79.45 | -465.584 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.969 | 9.800 | 10.227 | 65.41 | 77.95 | 78.08 | -467.736 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.044 | 9.631 | 10.042 | 68.08 | 78.51 | 79.67 | -50843.835 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.173 | 9.803 | 10.299 | 67.59 | 78.83 | 79.93 | -465.557 eV | 0.77% | 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.