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) | 9.409 | 12.406 | 12.368 | 90.00 | 123.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.415 | 12.354 | 11.993 | 90.00 | 123.32 | 90.00 | -833.039 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 8.990 | 12.259 | 11.900 | 90.00 | 125.27 | 90.00 | -76987.383 kJ/mol | 1.73% | Download CIF |
| UMA | P21/c (14) | 9.402 | 12.395 | 12.058 | 90.00 | 124.48 | 90.00 | -829.270 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.661 | 12.347 | 11.716 | 90.00 | 124.62 | 90.00 | -833.058 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.966 | 12.327 | 12.051 | 90.00 | 125.64 | 90.00 | -76987.362 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.295 | 12.467 | 12.326 | 90.00 | 125.52 | 90.00 | -829.264 eV | 0.52% | 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.