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) | 22.627 | 8.805 | 27.315 | 90.00 | 94.77 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.849 | 8.380 | 28.100 | 90.00 | 96.31 | 90.00 | -3633.131 eV | 1.59% | Download CIF |
| MACE-OFF | C2/c (15) | 22.591 | 8.266 | 27.245 | 90.00 | 95.24 | 90.00 | -354607.083 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2/c (15) | 22.641 | 8.571 | 27.528 | 90.00 | 94.99 | 90.00 | -3622.389 eV | 0.60% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.785 | 8.208 | 28.389 | 90.00 | 96.51 | 90.00 | -3633.229 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.337 | 8.533 | 27.144 | 90.00 | 95.54 | 90.00 | -354606.811 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.757 | 8.464 | 28.259 | 90.00 | 96.30 | 90.00 | -3622.264 eV | 1.46% | 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.