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) | 7.696 | 9.025 | 14.248 | 90.00 | 118.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.649 | 9.239 | 13.947 | 90.00 | 118.38 | 90.00 | -583.635 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.451 | 8.848 | 14.199 | 90.00 | 117.64 | 90.00 | -64026.572 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.698 | 9.030 | 14.266 | 90.00 | 118.73 | 90.00 | -580.324 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.481 | 9.239 | 14.332 | 90.00 | 120.99 | 90.00 | -582.510 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.498 | 8.973 | 14.363 | 90.00 | 120.16 | 90.00 | -64026.209 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.739 | 9.155 | 14.512 | 90.00 | 119.62 | 90.00 | -579.987 eV | 0.72% | 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.