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 | P212121 (19) | 9.295 | 10.269 | 15.115 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.759 | 10.011 | 14.900 | 90.00 | 90.00 | 90.00 | -927.947 eV | 1.62% | Download CIF |
| MACE-OFF | P212121 (19) | 8.255 | 8.503 | 16.883 | 90.00 | 90.00 | 90.00 | -113020.096 kJ/mol | 6.68% | Download CIF |
| UMA Best | P212121 (19) | 9.293 | 10.268 | 15.119 | 90.00 | 90.00 | 90.00 | -925.767 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.759 | 10.031 | 14.924 | 90.00 | 90.00 | 90.00 | -927.907 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.726 | 10.035 | 14.807 | 90.00 | 90.00 | 90.00 | -114357.818 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.223 | 10.250 | 15.132 | 90.00 | 90.00 | 90.00 | -925.554 eV | 0.18% | 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.