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) | 9.604 | 10.604 | 12.382 | 90.00 | 106.99 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 9.259 | 10.719 | 12.622 | 90.00 | 106.77 | 90.00 | -835.916 eV | 1.12% | Download CIF |
| MACE-OFF | Cc (9) | 9.623 | 10.346 | 12.268 | 90.00 | 106.52 | 90.00 | -105337.251 kJ/mol | 0.63% | Download CIF |
| UMA Best | Cc (9) | 9.534 | 10.559 | 12.364 | 90.00 | 106.92 | 90.00 | -833.987 eV | 0.22% | Download CIF |
| GAFF+MACE | Cc (9) | 9.327 | 10.831 | 12.710 | 90.00 | 106.54 | 90.00 | -835.807 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 9.758 | 10.341 | 12.018 | 90.00 | 105.75 | 90.00 | -105337.198 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Cc (9) | 9.582 | 10.445 | 12.266 | 90.00 | 105.84 | 90.00 | -833.948 eV | 0.55% | 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.