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) | 7.505 | 7.554 | 16.847 | 97.05 | 96.42 | 91.11 | - | - | Download CIF |
| MACE | P-1 (2) | 7.407 | 7.450 | 16.381 | 98.36 | 97.32 | 90.24 | -621.113 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.345 | 7.414 | 16.562 | 97.42 | 96.43 | 91.00 | -70485.470 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.504 | 7.506 | 16.769 | 97.13 | 96.40 | 90.88 | -619.596 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.415 | 7.566 | 16.042 | 103.09 | 93.72 | 93.11 | -621.148 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.252 | 7.654 | 16.277 | 102.80 | 92.82 | 90.73 | -70485.447 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.378 | 7.750 | 16.451 | 102.36 | 92.97 | 90.72 | -619.514 eV | 1.95% | 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.