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) | 7.217 | 14.026 | 19.484 | 90.00 | 98.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.214 | 13.658 | 18.716 | 90.00 | 98.44 | 90.00 | -1305.793 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.080 | 13.685 | 18.751 | 90.00 | 99.25 | 90.00 | -133411.263 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 7.161 | 13.991 | 19.340 | 90.00 | 99.39 | 90.00 | -1299.247 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.325 | 13.890 | 18.431 | 90.00 | 100.83 | 90.00 | -1305.672 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.101 | 13.646 | 18.716 | 90.00 | 99.33 | 90.00 | -133411.269 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.076 | 13.459 | 20.134 | 90.00 | 97.69 | 90.00 | -1299.133 eV | 1.62% | 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.