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) | 13.559 | 14.449 | 8.258 | 90.00 | 101.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.577 | 13.915 | 8.552 | 90.00 | 101.26 | 90.00 | -1035.415 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.120 | 14.217 | 8.009 | 90.00 | 101.36 | 90.00 | -112268.188 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 13.571 | 14.189 | 8.239 | 90.00 | 101.60 | 90.00 | -1032.013 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.786 | 14.875 | 7.900 | 90.00 | 96.45 | 90.00 | -1034.569 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.948 | 14.737 | 7.708 | 90.00 | 96.89 | 90.00 | -112267.978 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.159 | 14.893 | 7.854 | 90.00 | 96.55 | 90.00 | -1031.719 eV | 2.25% | 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.