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) | 6.293 | 42.685 | 6.724 | 90.00 | 111.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.120 | 42.190 | 6.703 | 90.00 | 112.00 | 90.00 | -1175.501 eV | 0.74% | Download CIF |
| MACE-OFF | P21 (4) | 6.160 | 42.281 | 6.647 | 90.00 | 111.52 | 90.00 | -102044.643 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 6.295 | 42.692 | 6.725 | 90.00 | 111.67 | 90.00 | -1171.014 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.168 | 41.961 | 6.688 | 90.00 | 112.69 | 90.00 | -1175.477 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.139 | 42.078 | 6.600 | 90.00 | 112.11 | 90.00 | -102044.673 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21 (4) | 6.317 | 42.615 | 6.679 | 90.00 | 112.19 | 90.00 | -1170.994 eV | 0.25% | 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.