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) | 9.447 | 10.286 | 13.357 | 68.91 | 76.70 | 85.64 | - | - | Download CIF |
| MACE | P-1 (2) | 9.374 | 10.386 | 13.339 | 70.41 | 76.51 | 88.35 | -760.027 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 9.313 | 10.166 | 13.110 | 112.14 | 97.06 | 95.59 | -109181.239 kJ/mol | 7.55% | Download CIF |
| UMA Best | P-1 (2) | 9.451 | 10.293 | 13.375 | 68.89 | 76.68 | 85.58 | -757.744 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.392 | 10.473 | 13.267 | 71.23 | 75.44 | 89.08 | -760.033 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.377 | 10.227 | 13.145 | 71.73 | 71.98 | 83.43 | -109181.146 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.381 | 10.446 | 13.444 | 71.16 | 72.92 | 84.38 | -757.641 eV | 1.16% | 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.