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) | 13.145 | 7.520 | 14.754 | 90.00 | 118.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.098 | 7.475 | 14.618 | 90.00 | 118.87 | 90.00 | -877.285 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 13.887 | 6.381 | 14.488 | 90.00 | 121.12 | 90.00 | -110508.974 kJ/mol | 4.02% | Download CIF |
| UMA Best | P21/c (14) | 13.088 | 7.480 | 14.672 | 90.00 | 118.51 | 90.00 | -873.777 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.104 | 7.582 | 14.462 | 90.00 | 119.60 | 90.00 | -877.274 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.053 | 7.460 | 14.228 | 90.00 | 118.56 | 90.00 | -111358.470 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.087 | 7.633 | 14.518 | 90.00 | 119.56 | 90.00 | -873.722 eV | 0.70% | 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.