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) | 6.900 | 7.040 | 19.250 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.965 | 7.047 | 19.343 | 90.00 | 90.00 | 90.00 | -647.257 eV | 0.25% | Download CIF |
| MACE-OFF | P212121 (19) | 5.828 | 6.749 | 17.240 | 90.00 | 90.00 | 90.00 | -69749.886 kJ/mol | 5.02% | Download CIF |
| UMA Best | P212121 (19) | 6.900 | 7.040 | 19.250 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.103 | 7.115 | 19.435 | 90.00 | 90.00 | 90.00 | -647.044 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.493 | 7.053 | 19.478 | 90.00 | 90.00 | 90.00 | -70591.817 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.900 | 7.040 | 19.250 | 90.00 | 90.00 | 90.00 | - | 0.00% | 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.