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) | 7.878 | 8.335 | 10.552 | 73.98 | 72.07 | 86.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.823 | 8.345 | 10.474 | 73.35 | 72.23 | 89.24 | -408.792 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 7.858 | 8.296 | 10.510 | 73.62 | 71.69 | 85.76 | -47694.352 kJ/mol | 0.28% | Download CIF |
| UMA Best | P-1 (2) | 7.888 | 8.342 | 10.567 | 73.99 | 72.04 | 86.02 | -407.306 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.170 | 8.249 | 10.006 | 109.87 | 102.17 | 94.97 | -408.876 eV | 8.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.106 | 8.199 | 10.276 | 74.22 | 70.38 | 86.22 | -47694.366 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.203 | 8.235 | 10.544 | 75.73 | 70.88 | 86.79 | -407.265 eV | 1.24% | 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.