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) | 7.296 | 8.066 | 12.252 | 97.61 | 102.74 | 100.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.282 | 8.116 | 12.099 | 99.10 | 100.40 | 99.86 | -466.289 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.242 | 7.989 | 11.717 | 96.70 | 102.62 | 102.47 | -62077.929 kJ/mol | 1.29% | Download CIF |
| UMA Best | P-1 (2) | 7.339 | 8.088 | 12.292 | 97.53 | 102.55 | 100.55 | -464.641 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.935 | 8.218 | 12.122 | 100.17 | 97.42 | 96.53 | -466.333 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.329 | 7.973 | 11.672 | 96.31 | 102.84 | 103.78 | -62077.931 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.574 | 8.105 | 12.062 | 96.48 | 102.47 | 104.42 | -464.630 eV | 1.47% | 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.