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 | Cc (9) | 11.980 | 18.623 | 8.498 | 90.00 | 124.59 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.928 | 18.838 | 8.530 | 90.00 | 126.01 | 90.00 | -1090.093 eV | 0.46% | Download CIF |
| MACE-OFF | Cc (9) | 11.497 | 18.413 | 8.359 | 90.00 | 123.86 | 90.00 | -126927.214 kJ/mol | 1.20% | Download CIF |
| UMA Best | Cc (9) | 11.983 | 18.633 | 8.502 | 90.00 | 124.58 | 90.00 | -1086.746 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 11.833 | 19.070 | 8.569 | 90.00 | 126.38 | 90.00 | -1090.118 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.540 | 18.157 | 8.363 | 90.00 | 122.90 | 90.00 | -126927.170 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | Cc (9) | 11.935 | 18.628 | 8.404 | 90.00 | 123.06 | 90.00 | -1086.659 eV | 0.39% | 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.