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) | 7.211 | 13.783 | 13.057 | 90.00 | 97.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.279 | 13.569 | 11.633 | 90.00 | 94.93 | 90.00 | -880.175 eV | 4.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.095 | 13.709 | 12.865 | 90.00 | 97.28 | 90.00 | -103298.334 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 7.363 | 13.804 | 13.083 | 90.00 | 97.50 | 90.00 | -877.158 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.281 | 13.575 | 11.620 | 90.00 | 94.85 | 90.00 | -880.177 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.106 | 13.743 | 12.729 | 90.00 | 96.73 | 90.00 | -103298.318 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.463 | 13.832 | 12.899 | 90.00 | 96.10 | 90.00 | -877.084 eV | 0.94% | 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.