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) | 3.866 | 26.282 | 11.211 | 90.00 | 96.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.797 | 26.218 | 10.829 | 90.00 | 91.41 | 90.00 | -772.192 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 3.822 | 25.564 | 10.983 | 90.00 | 92.65 | 90.00 | -107395.382 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 3.865 | 26.257 | 11.193 | 90.00 | 96.38 | 90.00 | -768.816 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.847 | 25.113 | 10.950 | 90.00 | 92.33 | 90.00 | -771.989 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.871 | 25.181 | 11.040 | 90.00 | 93.24 | 90.00 | -107395.404 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.924 | 25.605 | 11.078 | 90.00 | 95.37 | 90.00 | -768.790 eV | 0.98% | 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.