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) | 9.548 | 12.465 | 13.608 | 79.52 | 71.61 | 79.49 | - | - | Download CIF |
| MACE | P-1 (2) | 10.031 | 11.537 | 13.010 | 84.22 | 74.18 | 82.26 | -990.605 eV | 3.75% | Download CIF |
| MACE-OFF | P-1 (2) | 9.281 | 12.381 | 13.621 | 80.05 | 71.93 | 80.09 | -113932.171 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 9.459 | 12.487 | 13.670 | 79.48 | 71.32 | 79.49 | -985.036 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.046 | 11.906 | 12.941 | 73.92 | 68.79 | 69.88 | -989.854 eV | 5.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.990 | 11.843 | 12.372 | 80.11 | 71.65 | 75.55 | -113931.947 kJ/mol | 5.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.710 | 12.569 | 13.645 | 78.33 | 73.01 | 77.99 | -984.296 eV | 0.85% | 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.