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 (4) | 13.285 | 6.768 | 14.075 | 90.00 | 112.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.098 | 6.564 | 13.857 | 90.00 | 113.80 | 90.00 | -787.294 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 13.155 | 6.363 | 13.934 | 90.00 | 113.12 | 90.00 | -89167.998 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 13.216 | 6.661 | 13.990 | 90.00 | 113.24 | 90.00 | -784.573 eV | 0.50% | Download CIF |
| GAFF+MACE | P21 (4) | 13.217 | 6.401 | 13.922 | 90.00 | 112.80 | 90.00 | -787.266 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.254 | 6.324 | 13.902 | 90.00 | 112.45 | 90.00 | -89167.985 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21 (4) | 13.445 | 6.490 | 14.035 | 90.00 | 112.49 | 90.00 | -784.512 eV | 0.96% | 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.