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) | 8.291 | 11.344 | 20.288 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.121 | 10.757 | 20.439 | 90.00 | 90.00 | 90.00 | -1384.697 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 8.120 | 10.899 | 19.851 | 90.00 | 90.00 | 90.00 | -141894.342 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 8.293 | 11.346 | 20.292 | 90.00 | 90.00 | 90.00 | -1377.299 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.118 | 10.765 | 20.450 | 90.00 | 90.00 | 90.00 | -1384.695 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.110 | 10.873 | 19.931 | 90.00 | 90.00 | 90.00 | -141894.332 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.232 | 11.245 | 20.526 | 90.00 | 90.00 | 90.00 | -1377.145 eV | 0.46% | 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.