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) | 10.002 | 8.502 | 16.348 | 90.00 | 122.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.898 | 8.395 | 16.154 | 90.00 | 124.08 | 90.00 | -776.937 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.950 | 8.324 | 16.135 | 90.00 | 124.71 | 90.00 | -103349.527 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.008 | 8.508 | 16.353 | 90.00 | 122.49 | 90.00 | -772.804 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.972 | 8.437 | 16.351 | 90.00 | 125.34 | 90.00 | -776.870 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.027 | 8.399 | 16.285 | 90.00 | 125.19 | 90.00 | -103349.274 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.084 | 8.567 | 16.508 | 90.00 | 123.13 | 90.00 | -772.732 eV | 0.49% | 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.