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) | 13.639 | 8.899 | 6.925 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.218 | 9.006 | 6.953 | 90.00 | 96.70 | 90.00 | -460.799 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 13.385 | 8.440 | 6.866 | 90.00 | 96.12 | 90.00 | -85241.789 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 13.792 | 8.992 | 6.992 | 90.00 | 97.21 | 90.00 | -465.703 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.569 | 9.160 | 6.740 | 90.00 | 93.73 | 90.00 | -460.717 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.527 | 8.820 | 6.536 | 90.00 | 92.56 | 90.00 | -85241.744 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.908 | 9.173 | 6.807 | 90.00 | 95.74 | 90.00 | -465.688 eV | 1.26% | 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.