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) | 3.814 | 12.371 | 28.290 | 90.00 | 96.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.780 | 12.120 | 29.271 | 90.00 | 92.92 | 90.00 | -895.440 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 3.865 | 12.223 | 27.287 | 90.00 | 97.64 | 90.00 | -103695.566 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 3.903 | 12.436 | 28.200 | 90.00 | 96.00 | 90.00 | -892.178 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.706 | 11.621 | 30.896 | 90.00 | 96.76 | 90.00 | -895.356 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.746 | 11.466 | 29.808 | 90.00 | 92.87 | 90.00 | -103695.619 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.853 | 12.015 | 29.621 | 90.00 | 91.74 | 90.00 | -892.115 eV | 1.85% | 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.