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) | 5.934 | 9.237 | 17.512 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.192 | 8.545 | 16.901 | 90.00 | 90.00 | 90.00 | -652.526 eV | 2.55% | Download CIF |
| MACE-OFF | P212121 (19) | 5.745 | 9.078 | 16.920 | 90.00 | 90.00 | 90.00 | -94509.479 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 5.938 | 9.238 | 17.510 | 90.00 | 90.00 | 90.00 | -646.740 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.933 | 9.643 | 16.050 | 90.00 | 90.00 | 90.00 | -652.337 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.653 | 9.648 | 16.224 | 90.00 | 90.00 | 90.00 | -94509.510 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.882 | 9.903 | 16.499 | 90.00 | 90.00 | 90.00 | -646.663 eV | 2.31% | 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.