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 | C2/c (15) | 21.430 | 5.070 | 12.970 | 90.00 | 96.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.401 | 4.930 | 12.806 | 90.00 | 96.45 | 90.00 | -929.359 eV | 0.70% | Download CIF |
| MACE-OFF | C2/c (15) | 21.528 | 5.205 | 11.821 | 90.00 | 91.73 | 90.00 | -136231.101 kJ/mol | 2.43% | Download CIF |
| UMA Best | C2/c (15) | 20.895 | 5.061 | 12.900 | 90.00 | 96.97 | 90.00 | -926.234 eV | 0.59% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.378 | 4.928 | 12.824 | 90.00 | 96.71 | 90.00 | -929.358 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.187 | 5.367 | 12.043 | 90.00 | 90.33 | 90.00 | -136231.050 kJ/mol | 3.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.358 | 5.149 | 13.071 | 90.00 | 98.65 | 90.00 | -926.258 eV | 1.43% | 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.