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) | 5.716 | 15.850 | 9.222 | 90.00 | 116.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.735 | 15.874 | 9.307 | 90.00 | 114.86 | 90.00 | -520.527 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 5.824 | 15.464 | 9.090 | 90.00 | 117.35 | 90.00 | -93592.361 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 5.749 | 15.942 | 9.252 | 90.00 | 116.41 | 90.00 | -517.617 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.779 | 15.788 | 9.320 | 90.00 | 115.21 | 90.00 | -520.508 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.988 | 14.897 | 9.241 | 90.00 | 115.96 | 90.00 | -93592.273 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.950 | 15.478 | 9.242 | 90.00 | 115.99 | 90.00 | -517.586 eV | 1.15% | 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.