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 (4) | 10.875 | 9.356 | 12.770 | 90.00 | 108.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.656 | 9.399 | 13.151 | 90.00 | 105.87 | 90.00 | -845.683 eV | 1.12% | Download CIF |
| MACE-OFF | P21 (4) | 10.859 | 9.068 | 12.577 | 90.00 | 108.86 | 90.00 | -91223.803 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 10.930 | 9.377 | 12.828 | 90.00 | 108.23 | 90.00 | -841.152 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 10.805 | 9.259 | 12.782 | 90.00 | 105.85 | 90.00 | -845.335 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.755 | 9.059 | 12.821 | 90.00 | 105.61 | 90.00 | -91223.634 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 10.871 | 9.284 | 12.951 | 90.00 | 105.48 | 90.00 | -841.067 eV | 0.62% | 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.