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) | 7.299 | 13.023 | 7.444 | 90.00 | 91.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.030 | 12.648 | 7.454 | 90.00 | 90.32 | 90.00 | -467.738 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.248 | 12.625 | 7.230 | 90.00 | 93.13 | 90.00 | -60050.462 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.254 | 13.021 | 7.452 | 90.00 | 90.88 | 90.00 | -465.112 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.569 | 12.431 | 7.974 | 90.00 | 95.67 | 90.00 | -467.762 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.317 | 12.010 | 8.739 | 90.00 | 103.09 | 90.00 | -60050.343 kJ/mol | 7.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.311 | 12.245 | 8.812 | 90.00 | 100.74 | 90.00 | -465.004 eV | 7.19% | 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.