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) | 10.240 | 13.808 | 10.363 | 90.00 | 116.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.724 | 12.405 | 9.007 | 90.00 | 101.72 | 90.00 | -867.011 eV | 6.07% | Download CIF |
| MACE-OFF | P21/c (14) | 10.080 | 13.518 | 10.335 | 90.00 | 118.05 | 90.00 | -97403.862 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 10.187 | 13.626 | 10.374 | 90.00 | 117.50 | 90.00 | -863.870 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.053 | 13.056 | 10.238 | 90.00 | 113.08 | 90.00 | -866.143 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.067 | 12.898 | 10.335 | 90.00 | 113.49 | 90.00 | -97403.825 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.074 | 13.321 | 10.373 | 90.00 | 112.44 | 90.00 | -863.734 eV | 1.29% | 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.