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) | 10.898 | 4.862 | 15.824 | 90.00 | 121.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.546 | 5.157 | 12.617 | 90.00 | 117.78 | 90.00 | -420.571 eV | 7.27% | Download CIF |
| MACE-OFF | P21/c (14) | 10.864 | 4.900 | 16.252 | 90.00 | 123.34 | 90.00 | -85129.804 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 11.021 | 4.909 | 15.988 | 90.00 | 121.64 | 90.00 | -420.387 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 12.744 | 5.042 | 12.967 | 90.00 | 117.42 | 90.00 | -420.643 eV | 6.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.232 | 4.287 | 14.634 | 90.00 | 102.85 | 90.00 | -85129.969 kJ/mol | 5.48% | Download CIF |
| GAFF+UMA | P21 (4) | 11.131 | 4.865 | 14.016 | 90.00 | 102.64 | 90.00 | -420.386 eV | 4.03% | 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.