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) | 8.590 | 9.982 | 19.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.082 | 9.966 | 18.360 | 90.00 | 90.00 | 90.00 | -1096.067 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.974 | 10.036 | 18.774 | 90.00 | 90.00 | 90.00 | -118865.493 kJ/mol | 1.67% | Download CIF |
| UMA Best | P212121 (19) | 8.175 | 10.185 | 18.993 | 90.00 | 90.00 | 90.00 | -1090.732 eV | 1.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.937 | 10.135 | 18.508 | 90.00 | 90.00 | 90.00 | -1096.007 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.938 | 10.114 | 18.796 | 90.00 | 90.00 | 90.00 | -118865.489 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.171 | 10.202 | 18.994 | 90.00 | 90.00 | 90.00 | -1090.729 eV | 1.37% | 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.