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) | 11.127 | 7.575 | 12.046 | 90.00 | 108.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.940 | 7.755 | 11.691 | 90.00 | 109.21 | 90.00 | -641.836 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.112 | 7.330 | 11.808 | 90.00 | 107.94 | 90.00 | -76367.535 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.138 | 7.575 | 12.050 | 90.00 | 108.85 | 90.00 | -640.314 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.948 | 7.838 | 11.617 | 90.00 | 109.25 | 90.00 | -641.845 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.100 | 7.219 | 11.871 | 90.00 | 108.92 | 90.00 | -76367.513 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.128 | 7.437 | 12.024 | 90.00 | 109.64 | 90.00 | -640.278 eV | 0.41% | 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.