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) | 4.990 | 7.550 | 10.609 | 107.34 | 94.42 | 108.90 | - | - | Download CIF |
| MACE | P-1 (2) | 5.409 | 7.039 | 9.639 | 72.70 | 82.51 | 74.31 | -231.819 eV | 11.56% | Download CIF |
| MACE-OFF | P-1 (2) | 4.840 | 6.834 | 10.036 | 97.26 | 96.93 | 109.93 | -33875.639 kJ/mol | 4.24% | Download CIF |
| UMA Best | P-1 (2) | 5.002 | 7.480 | 10.523 | 107.83 | 93.84 | 109.50 | -230.935 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.419 | 7.029 | 9.628 | 72.81 | 82.39 | 74.41 | -231.820 eV | 11.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.921 | 7.421 | 10.332 | 101.64 | 102.06 | 107.76 | -34057.237 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.997 | 7.496 | 10.560 | 104.49 | 98.84 | 109.44 | -230.918 eV | 0.94% | 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.