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 | Pc (7) | 3.844 | 14.082 | 8.395 | 90.00 | 105.61 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.712 | 13.863 | 8.374 | 90.00 | 109.59 | 90.00 | -304.058 eV | 1.24% | Download CIF |
| MACE-OFF | Pc (7) | 3.799 | 13.943 | 8.131 | 90.00 | 105.58 | 90.00 | -36108.946 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pc (7) | 3.873 | 14.141 | 8.433 | 90.00 | 105.59 | 90.00 | -302.721 eV | 0.27% | Download CIF |
| GAFF+MACE | Pc (7) | 3.720 | 13.841 | 8.386 | 90.00 | 109.04 | 90.00 | -304.043 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.829 | 13.884 | 8.117 | 90.00 | 104.63 | 90.00 | -36108.943 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pc (7) | 3.960 | 14.085 | 8.313 | 90.00 | 104.25 | 90.00 | -302.696 eV | 0.80% | 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.