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) | 8.046 | 11.038 | 17.912 | 90.00 | 93.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.964 | 9.415 | 20.129 | 90.00 | 97.72 | 90.00 | -1066.423 eV | 5.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.765 | 10.857 | 17.491 | 90.00 | 92.66 | 90.00 | -111978.195 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 8.029 | 11.016 | 17.880 | 90.00 | 93.40 | 90.00 | -1062.477 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.964 | 9.415 | 20.128 | 90.00 | 97.72 | 90.00 | -1066.423 eV | 5.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.737 | 10.828 | 17.465 | 90.00 | 93.45 | 90.00 | -111978.197 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.967 | 10.937 | 17.640 | 90.00 | 93.74 | 90.00 | -1062.398 eV | 0.59% | 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.