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) | 9.764 | 12.651 | 11.763 | 90.00 | 115.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.601 | 12.457 | 11.627 | 90.00 | 119.57 | 90.00 | -883.755 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.620 | 12.479 | 11.291 | 90.00 | 114.67 | 90.00 | -85720.294 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 9.682 | 12.497 | 11.487 | 90.00 | 115.74 | 90.00 | -878.418 eV | 0.76% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.586 | 12.423 | 11.645 | 90.00 | 119.46 | 90.00 | -883.753 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.479 | 12.217 | 11.316 | 90.00 | 115.34 | 90.00 | -85720.433 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.499 | 12.396 | 11.601 | 90.00 | 114.35 | 90.00 | -878.348 eV | 1.12% | 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.