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) | 9.158 | 12.178 | 12.402 | 90.00 | 120.24 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.155 | 12.221 | 12.400 | 90.00 | 120.37 | 90.00 | -872.462 eV | 0.08% | Download CIF |
| MACE-OFF | P21/c (14) | 9.042 | 12.060 | 12.403 | 90.00 | 119.51 | 90.00 | -105056.054 kJ/mol | 0.44% | Download CIF |
| UMA | P21/c (14) | 9.229 | 12.277 | 12.510 | 90.00 | 120.20 | 90.00 | -869.748 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.142 | 12.322 | 12.445 | 90.00 | 120.94 | 90.00 | -872.472 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.338 | 11.634 | 12.413 | 90.00 | 119.19 | 90.00 | -105055.941 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.532 | 11.938 | 12.536 | 90.00 | 120.23 | 90.00 | -869.632 eV | 1.19% | 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.