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) | 6.414 | 14.149 | 14.859 | 116.38 | 98.59 | 93.68 | - | - | Download CIF |
| MACE | P-1 (2) | 6.366 | 14.016 | 14.531 | 116.25 | 98.48 | 92.86 | -795.823 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.254 | 13.588 | 14.500 | 114.59 | 99.58 | 92.20 | -94846.866 kJ/mol | 1.87% | Download CIF |
| UMA Best | P-1 (2) | 6.417 | 14.155 | 14.864 | 116.37 | 98.59 | 93.69 | -793.853 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.400 | 13.947 | 14.270 | 115.07 | 99.63 | 91.56 | -795.825 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.322 | 13.419 | 14.445 | 114.04 | 101.26 | 90.54 | -94846.845 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.534 | 13.630 | 14.684 | 114.09 | 101.89 | 90.54 | -793.705 eV | 1.93% | 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.