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) | 7.248 | 13.700 | 9.233 | 90.00 | 108.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.087 | 13.188 | 9.156 | 90.00 | 106.61 | 90.00 | -564.926 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.989 | 13.667 | 9.138 | 90.00 | 107.82 | 90.00 | -76126.890 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.252 | 13.710 | 9.235 | 90.00 | 108.08 | 90.00 | -564.497 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.163 | 12.944 | 9.381 | 90.00 | 125.03 | 90.00 | -565.103 eV | 4.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.257 | 12.597 | 9.703 | 90.00 | 125.10 | 90.00 | -76126.816 kJ/mol | 6.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.414 | 12.740 | 9.817 | 90.00 | 124.90 | 90.00 | -564.277 eV | 6.46% | 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.