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 | Pbcn (60) | 17.034 | 7.658 | 15.384 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.389 | 7.739 | 15.819 | 90.00 | 90.00 | 90.00 | -1335.633 eV | 1.28% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.318 | 7.510 | 15.040 | 90.00 | 90.00 | 90.00 | -204275.060 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbcn (60) | 17.040 | 7.660 | 15.390 | 90.00 | 90.00 | 90.00 | -1333.614 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.292 | 7.702 | 15.972 | 90.00 | 90.00 | 90.00 | -1335.682 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.302 | 7.472 | 15.253 | 90.00 | 90.00 | 90.00 | -204274.979 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.891 | 7.591 | 15.781 | 90.00 | 90.00 | 90.00 | -1333.337 eV | 0.71% | 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.