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) | 5.990 | 11.445 | 11.750 | 90.00 | 116.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.737 | 11.484 | 11.348 | 90.00 | 114.54 | 90.00 | -472.133 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 5.873 | 11.072 | 11.464 | 90.00 | 111.47 | 90.00 | -86256.687 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 5.961 | 11.492 | 11.747 | 90.00 | 116.59 | 90.00 | -468.800 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.731 | 11.505 | 11.293 | 90.00 | 114.54 | 90.00 | -472.123 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.123 | 10.758 | 11.474 | 90.00 | 117.27 | 90.00 | -86255.927 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.260 | 11.228 | 11.846 | 90.00 | 118.85 | 90.00 | -467.783 eV | 1.40% | 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.