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) | 8.383 | 11.200 | 12.098 | 90.00 | 133.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.242 | 11.039 | 11.825 | 90.00 | 134.00 | 90.00 | -553.214 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.455 | 11.092 | 11.628 | 90.00 | 133.09 | 90.00 | -78014.541 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 8.385 | 11.206 | 12.100 | 90.00 | 133.76 | 90.00 | -549.969 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.230 | 11.031 | 11.773 | 90.00 | 133.77 | 90.00 | -553.129 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.378 | 11.173 | 11.849 | 90.00 | 133.01 | 90.00 | -78014.430 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.416 | 11.278 | 12.025 | 90.00 | 133.40 | 90.00 | -549.877 eV | 0.32% | 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.