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) | 10.241 | 19.687 | 19.355 | 90.00 | 91.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.043 | 19.702 | 18.321 | 90.00 | 91.34 | 90.00 | -2667.485 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.145 | 19.551 | 18.638 | 90.00 | 91.42 | 90.00 | -283211.715 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 10.221 | 19.655 | 18.957 | 90.00 | 91.34 | 90.00 | -2652.930 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.193 | 19.545 | 18.248 | 90.00 | 92.33 | 90.00 | -2667.441 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.269 | 19.367 | 18.347 | 90.00 | 91.90 | 90.00 | -283211.711 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.374 | 19.571 | 18.793 | 90.00 | 92.24 | 90.00 | -2652.644 eV | 0.89% | 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.