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) | 9.206 | 14.297 | 32.272 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.157 | 13.880 | 31.547 | 90.00 | 90.00 | 90.00 | -2848.252 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 9.123 | 14.061 | 31.773 | 90.00 | 90.00 | 90.00 | -298956.568 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 9.207 | 14.298 | 32.275 | 90.00 | 90.00 | 90.00 | -2844.308 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.179 | 13.967 | 31.367 | 90.00 | 90.00 | 90.00 | -2847.732 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.259 | 14.145 | 31.548 | 90.00 | 90.00 | 90.00 | -298956.110 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.295 | 14.181 | 32.023 | 90.00 | 90.00 | 90.00 | -2844.045 eV | 0.43% | 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.