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) | 12.267 | 5.138 | 18.478 | 90.00 | 99.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.403 | 5.224 | 18.350 | 90.00 | 99.18 | 90.00 | -791.199 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.238 | 4.995 | 18.496 | 90.00 | 90.87 | 90.00 | -138660.279 kJ/mol | 1.31% | Download CIF |
| UMA | P21/c (14) | 12.571 | 5.242 | 18.590 | 90.00 | 99.03 | 90.00 | -790.677 eV | 0.89% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.027 | 5.236 | 18.642 | 90.00 | 116.39 | 90.00 | -789.998 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.126 | 4.938 | 18.904 | 90.00 | 113.51 | 90.00 | -138658.512 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.913 | 5.121 | 19.035 | 90.00 | 115.26 | 90.00 | -789.290 eV | 4.26% | 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.