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) | 11.822 | 21.978 | 11.700 | 90.00 | 114.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.325 | 21.617 | 11.599 | 90.00 | 114.24 | 90.00 | -1863.586 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 11.550 | 21.962 | 11.295 | 90.00 | 114.18 | 90.00 | -219504.696 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 11.822 | 21.983 | 11.700 | 90.00 | 114.19 | 90.00 | -1858.097 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.311 | 21.497 | 11.760 | 90.00 | 114.76 | 90.00 | -1863.602 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.663 | 21.310 | 11.499 | 90.00 | 114.96 | 90.00 | -219504.774 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.888 | 21.785 | 11.742 | 90.00 | 114.16 | 90.00 | -1857.960 eV | 0.30% | 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.