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) | 7.743 | 9.413 | 34.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.705 | 9.309 | 33.908 | 90.00 | 90.00 | 90.00 | -1615.018 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 7.560 | 9.393 | 33.658 | 90.00 | 90.00 | 90.00 | -207382.365 kJ/mol | 0.65% | Download CIF |
| UMA Best | P212121 (19) | 7.747 | 9.420 | 34.127 | 90.00 | 90.00 | 90.00 | -1606.795 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.687 | 9.259 | 33.991 | 90.00 | 90.00 | 90.00 | -1615.011 eV | 0.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.489 | 9.333 | 33.723 | 90.00 | 90.00 | 90.00 | -207382.366 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.646 | 9.405 | 34.346 | 90.00 | 90.00 | 90.00 | -1606.794 eV | 0.34% | 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.