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) | 9.941 | 11.195 | 15.463 | 90.00 | 102.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.550 | 12.033 | 14.517 | 90.00 | 108.79 | 90.00 | -1085.755 eV | 3.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.713 | 10.995 | 15.403 | 90.00 | 103.20 | 90.00 | -132244.001 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 9.933 | 11.186 | 15.456 | 90.00 | 102.31 | 90.00 | -1081.919 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.310 | 12.122 | 14.620 | 90.00 | 107.63 | 90.00 | -1085.771 eV | 3.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.571 | 10.798 | 15.742 | 90.00 | 101.58 | 90.00 | -132243.995 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.632 | 11.044 | 15.853 | 90.00 | 101.30 | 90.00 | -1081.757 eV | 1.25% | 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.