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) | 6.750 | 15.274 | 11.587 | 90.00 | 118.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.096 | 14.036 | 11.946 | 90.00 | 125.41 | 90.00 | -705.919 eV | 3.33% | Download CIF |
| MACE-OFF | P21/c (14) | 6.711 | 15.462 | 10.933 | 90.00 | 118.68 | 90.00 | -77053.602 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 6.753 | 15.282 | 11.593 | 90.00 | 118.87 | 90.00 | -704.166 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.055 | 14.973 | 10.750 | 90.00 | 121.16 | 90.00 | -704.948 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.877 | 15.044 | 10.689 | 90.00 | 119.28 | 90.00 | -77053.570 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.840 | 15.117 | 11.306 | 90.00 | 119.41 | 90.00 | -704.057 eV | 0.85% | 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.