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) | 7.381 | 9.232 | 13.845 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.361 | 9.223 | 13.957 | 90.00 | 90.00 | 90.00 | -654.975 eV | 0.20% | Download CIF |
| MACE-OFF | P212121 (19) | 7.250 | 9.150 | 13.733 | 90.00 | 90.00 | 90.00 | -84585.229 kJ/mol | 0.58% | Download CIF |
| UMA Best | P212121 (19) | 7.405 | 9.242 | 13.892 | 90.00 | 90.00 | 90.00 | -653.347 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.317 | 9.120 | 14.218 | 90.00 | 90.00 | 90.00 | -654.957 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.183 | 9.101 | 13.859 | 90.00 | 90.00 | 90.00 | -84585.202 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.460 | 9.212 | 14.104 | 90.00 | 90.00 | 90.00 | -653.275 eV | 0.53% | 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.