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) | 11.800 | 10.136 | 15.050 | 90.00 | 109.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.868 | 9.905 | 14.944 | 90.00 | 112.88 | 90.00 | -1173.877 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 11.646 | 9.999 | 14.866 | 90.00 | 109.28 | 90.00 | -155100.478 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 11.850 | 10.174 | 15.087 | 90.00 | 109.26 | 90.00 | -1167.329 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.762 | 10.902 | 15.437 | 90.00 | 111.46 | 90.00 | -1173.890 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.193 | 10.013 | 15.481 | 90.00 | 108.13 | 90.00 | -155100.597 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.546 | 10.359 | 15.300 | 90.00 | 108.18 | 90.00 | -1167.294 eV | 1.10% | 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.