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) | 8.589 | 10.015 | 10.939 | 106.77 | 96.68 | 109.74 | - | - | Download CIF |
| MACE | P-1 (2) | 8.418 | 9.520 | 10.437 | 103.94 | 97.83 | 110.24 | -521.908 eV | 2.33% | Download CIF |
| MACE-OFF | P-1 (2) | 8.291 | 9.484 | 10.535 | 103.65 | 95.95 | 112.00 | -56207.426 kJ/mol | 2.64% | Download CIF |
| UMA Best | P-1 (2) | 8.546 | 9.966 | 10.820 | 106.51 | 96.65 | 109.99 | -520.351 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.504 | 9.503 | 10.382 | 103.77 | 97.84 | 110.97 | -521.851 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.464 | 9.595 | 10.418 | 104.36 | 96.06 | 111.08 | -56207.283 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.608 | 9.828 | 10.705 | 105.42 | 97.10 | 110.00 | -520.311 eV | 0.89% | 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.