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 | Aea2 (41) | 21.143 | 17.898 | 7.411 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 21.103 | 17.918 | 7.412 | 90.00 | 90.00 | 90.00 | -1938.667 eV | 0.05% | Download CIF |
| MACE-OFF | Aea2 (41) | 20.512 | 17.664 | 7.173 | 90.00 | 90.00 | 90.00 | -191812.377 kJ/mol | 1.25% | Download CIF |
| UMA Best | Aea2 (41) | 21.146 | 17.903 | 7.412 | 90.00 | 90.00 | 90.00 | -1933.593 eV | 0.01% | Download CIF |
| GAFF+MACE | Aea2 (41) | 20.697 | 18.049 | 7.480 | 90.00 | 90.00 | 90.00 | -1938.330 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 20.482 | 18.005 | 7.128 | 90.00 | 90.00 | 90.00 | -191812.210 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Aea2 (41) | 21.368 | 18.126 | 7.361 | 90.00 | 90.00 | 90.00 | -1933.250 eV | 0.50% | 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.