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) | 9.776 | 11.397 | 11.953 | 90.00 | 108.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.857 | 11.220 | 11.832 | 90.00 | 106.48 | 90.00 | -834.761 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 8.780 | 11.756 | 11.392 | 90.00 | 105.78 | 90.00 | -87341.050 kJ/mol | 3.28% | Download CIF |
| UMA Best | P21/c (14) | 9.759 | 11.331 | 11.826 | 90.00 | 108.76 | 90.00 | -832.729 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.052 | 11.297 | 11.679 | 90.00 | 109.29 | 90.00 | -834.468 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.136 | 11.606 | 11.140 | 90.00 | 104.61 | 90.00 | -87340.969 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.024 | 11.218 | 11.343 | 90.00 | 107.32 | 90.00 | -832.563 eV | 1.67% | 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.