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) | 8.735 | 16.569 | 9.555 | 90.00 | 122.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.403 | 15.158 | 9.225 | 90.00 | 122.20 | 90.00 | -771.962 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.437 | 16.215 | 9.153 | 90.00 | 121.99 | 90.00 | -101192.899 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 8.650 | 16.440 | 9.467 | 90.00 | 122.63 | 90.00 | -765.920 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.446 | 15.068 | 9.269 | 90.00 | 122.71 | 90.00 | -771.968 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.430 | 16.179 | 9.165 | 90.00 | 122.09 | 90.00 | -101192.912 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.676 | 16.191 | 9.586 | 90.00 | 122.86 | 90.00 | -765.838 eV | 0.56% | 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.