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) | 7.384 | 9.225 | 13.842 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.362 | 9.218 | 13.961 | 90.00 | 90.00 | 90.00 | -654.975 eV | 0.21% | Download CIF |
| MACE-OFF | P212121 (19) | 7.251 | 9.148 | 13.732 | 90.00 | 90.00 | 90.00 | -84585.229 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 7.411 | 9.240 | 13.900 | 90.00 | 90.00 | 90.00 | -653.350 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.313 | 9.121 | 14.216 | 90.00 | 90.00 | 90.00 | -654.960 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.182 | 9.102 | 13.862 | 90.00 | 90.00 | 90.00 | -84585.199 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.465 | 9.241 | 14.111 | 90.00 | 90.00 | 90.00 | -653.282 eV | 0.54% | 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.