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 | P21/c (14) | 10.600 | 15.514 | 10.014 | 90.00 | 111.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.093 | 14.906 | 9.518 | 90.00 | 109.58 | 90.00 | -1002.047 eV | 2.46% | Download CIF |
| MACE-OFF | P21/c (14) | 10.553 | 15.226 | 9.850 | 90.00 | 112.00 | 90.00 | -120374.498 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 10.624 | 15.489 | 9.985 | 90.00 | 111.53 | 90.00 | -998.238 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.125 | 14.900 | 9.535 | 90.00 | 109.94 | 90.00 | -1002.018 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.523 | 15.065 | 9.807 | 90.00 | 112.65 | 90.00 | -120374.562 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.697 | 15.461 | 9.899 | 90.00 | 112.82 | 90.00 | -998.156 eV | 0.52% | 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.