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) | 10.672 | 11.771 | 12.308 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.602 | 11.489 | 11.962 | 90.00 | 90.00 | 90.00 | -1021.933 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 10.754 | 11.386 | 12.023 | 90.00 | 90.00 | 90.00 | -118207.993 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 10.676 | 11.774 | 12.310 | 90.00 | 90.00 | 90.00 | -1018.402 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.746 | 11.252 | 11.896 | 90.00 | 90.00 | 90.00 | -1021.940 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.843 | 11.358 | 12.077 | 90.00 | 90.00 | 90.00 | -118207.966 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.852 | 11.608 | 12.211 | 90.00 | 90.00 | 90.00 | -1018.346 eV | 0.64% | 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.