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) | 5.364 | 10.448 | 19.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.326 | 10.675 | 18.609 | 90.00 | 90.00 | 90.00 | -714.949 eV | 0.94% | Download CIF |
| MACE-OFF | P212121 (19) | 5.648 | 9.744 | 19.463 | 90.00 | 90.00 | 90.00 | -111291.088 kJ/mol | 2.29% | Download CIF |
| UMA Best | P212121 (19) | 5.438 | 10.608 | 19.322 | 90.00 | 90.00 | 90.00 | -713.048 eV | 0.64% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.119 | 11.125 | 18.428 | 90.00 | 90.00 | 90.00 | -714.969 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.509 | 10.117 | 19.349 | 90.00 | 90.00 | 90.00 | -111291.005 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.307 | 11.068 | 18.938 | 90.00 | 90.00 | 90.00 | -712.886 eV | 1.34% | 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.