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 (4) | 9.736 | 11.708 | 13.222 | 90.00 | 111.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.886 | 11.527 | 12.884 | 90.00 | 110.56 | 90.00 | -949.982 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 9.495 | 11.700 | 12.940 | 90.00 | 110.67 | 90.00 | -106204.418 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 9.740 | 11.714 | 13.228 | 90.00 | 111.37 | 90.00 | -944.042 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.948 | 11.517 | 12.854 | 90.00 | 110.48 | 90.00 | -949.993 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.600 | 11.520 | 12.918 | 90.00 | 111.45 | 90.00 | -106204.417 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 9.943 | 11.563 | 13.235 | 90.00 | 111.93 | 90.00 | -943.945 eV | 0.63% | 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.