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 (4) | 10.832 | 7.999 | 11.129 | 90.00 | 101.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.591 | 7.382 | 11.482 | 90.00 | 102.08 | 90.00 | -647.433 eV | 2.20% | Download CIF |
| MACE-OFF | P21 (4) | 10.710 | 7.836 | 10.948 | 90.00 | 101.47 | 90.00 | -64502.124 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 10.851 | 8.020 | 11.163 | 90.00 | 101.91 | 90.00 | -643.647 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 10.656 | 7.424 | 11.383 | 90.00 | 102.95 | 90.00 | -647.363 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.782 | 7.836 | 10.892 | 90.00 | 101.81 | 90.00 | -64502.077 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21 (4) | 10.945 | 8.057 | 11.184 | 90.00 | 102.68 | 90.00 | -643.611 eV | 0.45% | 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.