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) | 7.295 | 7.124 | 16.830 | 90.00 | 97.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.359 | 6.978 | 17.059 | 90.00 | 93.92 | 90.00 | -623.800 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 7.235 | 7.104 | 16.564 | 90.00 | 99.38 | 90.00 | -73569.298 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 7.320 | 7.149 | 16.903 | 90.00 | 97.68 | 90.00 | -621.814 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 7.087 | 6.814 | 18.314 | 90.00 | 94.40 | 90.00 | -623.907 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.229 | 7.090 | 16.689 | 90.00 | 99.66 | 90.00 | -73569.278 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21 (4) | 7.292 | 7.084 | 17.182 | 90.00 | 97.74 | 90.00 | -621.788 eV | 0.46% | 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.