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) | 8.323 | 7.270 | 18.636 | 90.00 | 107.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.145 | 7.158 | 18.450 | 90.00 | 107.53 | 90.00 | -766.348 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 8.319 | 7.127 | 18.651 | 90.00 | 107.78 | 90.00 | -91119.630 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 8.327 | 7.273 | 18.651 | 90.00 | 107.79 | 90.00 | -761.522 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.157 | 7.083 | 18.456 | 90.00 | 107.47 | 90.00 | -766.353 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.361 | 7.101 | 18.573 | 90.00 | 108.34 | 90.00 | -91119.588 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.308 | 7.244 | 18.741 | 90.00 | 107.42 | 90.00 | -761.515 eV | 0.22% | 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.