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) | 7.106 | 9.439 | 11.599 | 90.00 | 114.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.090 | 9.336 | 11.180 | 90.00 | 114.04 | 90.00 | -460.553 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.044 | 9.410 | 11.359 | 90.00 | 116.18 | 90.00 | -60045.357 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 7.108 | 9.410 | 11.597 | 90.00 | 114.89 | 90.00 | -460.102 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.892 | 9.578 | 11.363 | 90.00 | 90.41 | 90.00 | -460.775 eV | 5.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.921 | 9.502 | 11.424 | 90.00 | 115.98 | 90.00 | -60045.180 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.357 | 9.462 | 11.736 | 90.00 | 90.91 | 90.00 | -459.950 eV | 4.22% | 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.