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) | 7.505 | 24.610 | 14.068 | 90.00 | 113.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.343 | 25.281 | 13.408 | 90.00 | 112.79 | 90.00 | -1579.454 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.416 | 24.087 | 14.098 | 90.00 | 113.52 | 90.00 | -180628.197 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 7.506 | 24.617 | 14.073 | 90.00 | 113.47 | 90.00 | -1574.072 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.339 | 25.280 | 13.427 | 90.00 | 113.11 | 90.00 | -1579.561 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.386 | 24.078 | 14.225 | 90.00 | 113.93 | 90.00 | -180628.200 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.365 | 24.464 | 14.369 | 90.00 | 113.13 | 90.00 | -1573.931 eV | 0.79% | 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.