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) | 7.878 | 8.932 | 18.117 | 90.00 | 106.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.329 | 8.607 | 17.946 | 90.00 | 104.36 | 90.00 | -834.467 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.680 | 8.905 | 17.788 | 90.00 | 106.13 | 90.00 | -81003.294 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 8.935 | 18.139 | 90.00 | 106.29 | 90.00 | -832.631 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.931 | 8.836 | 18.011 | 90.00 | 102.55 | 90.00 | -834.292 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.602 | 8.918 | 18.106 | 90.00 | 104.18 | 90.00 | -81003.191 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.734 | 9.090 | 18.267 | 90.00 | 104.67 | 90.00 | -832.501 eV | 0.89% | 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.