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 (4) | 6.019 | 6.479 | 8.460 | 90.00 | 98.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.923 | 6.239 | 8.279 | 90.00 | 96.15 | 90.00 | -219.527 eV | 1.50% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.009 | 6.409 | 8.366 | 90.00 | 98.99 | 90.00 | -32499.218 kJ/mol | 0.40% | Download CIF |
| UMA | P21 (4) | 6.048 | 6.552 | 8.635 | 90.00 | 98.10 | 90.00 | -217.276 eV | 0.69% | Download CIF |
| GAFF+MACE | P21 (4) | 5.919 | 6.238 | 8.297 | 90.00 | 95.64 | 90.00 | -219.519 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.880 | 6.523 | 8.708 | 90.00 | 103.41 | 90.00 | -32498.913 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 5.876 | 6.735 | 8.866 | 90.00 | 101.88 | 90.00 | -216.974 eV | 2.13% | 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.