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) | 14.290 | 10.495 | 11.218 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.116 | 10.121 | 10.452 | 90.00 | 109.67 | 90.00 | -1069.171 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 14.222 | 10.021 | 10.816 | 90.00 | 108.92 | 90.00 | -122928.307 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 14.296 | 10.498 | 11.221 | 90.00 | 108.85 | 90.00 | -1064.147 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.857 | 10.503 | 10.241 | 90.00 | 111.00 | 90.00 | -1069.224 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.534 | 10.574 | 10.992 | 90.00 | 110.77 | 90.00 | -122928.209 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.782 | 10.844 | 11.240 | 90.00 | 109.84 | 90.00 | -1063.895 eV | 1.27% | 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.