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) | 10.472 | 17.001 | 17.149 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.226 | 16.253 | 17.810 | 90.00 | 90.00 | 90.00 | -2000.580 eV | 1.77% | Download CIF |
| MACE-OFF | P212121 (19) | 10.197 | 16.441 | 17.010 | 90.00 | 90.00 | 90.00 | -212784.661 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 10.473 | 17.001 | 17.157 | 90.00 | 90.00 | 90.00 | -1999.934 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.296 | 15.947 | 17.929 | 90.00 | 90.00 | 90.00 | -2000.970 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.231 | 16.289 | 17.039 | 90.00 | 90.00 | 90.00 | -212784.459 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.516 | 16.725 | 17.215 | 90.00 | 90.00 | 90.00 | -1999.728 eV | 0.40% | 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.