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 | Pna21 (33) | 18.819 | 11.420 | 5.802 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.705 | 11.372 | 5.549 | 90.00 | 90.00 | 90.00 | -842.207 eV | 0.90% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.849 | 11.005 | 5.672 | 90.00 | 90.00 | 90.00 | -101711.875 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pna21 (33) | 18.812 | 11.334 | 5.779 | 90.00 | 90.00 | 90.00 | -837.609 eV | 0.20% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.734 | 11.328 | 5.554 | 90.00 | 90.00 | 90.00 | -842.202 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.842 | 10.813 | 5.745 | 90.00 | 90.00 | 90.00 | -101711.893 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.991 | 11.078 | 5.863 | 90.00 | 90.00 | 90.00 | -837.604 eV | 0.83% | 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.