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) | 7.493 | 9.803 | 23.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.300 | 9.925 | 22.512 | 90.00 | 90.00 | 90.00 | -1185.728 eV | 1.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.381 | 9.703 | 23.001 | 90.00 | 90.00 | 90.00 | -126728.928 kJ/mol | 0.78% | Download CIF |
| UMA Best | P212121 (19) | 7.439 | 9.832 | 23.297 | 90.00 | 90.00 | 90.00 | -1180.718 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.607 | 9.628 | 21.890 | 90.00 | 90.00 | 90.00 | -1185.987 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.304 | 9.705 | 22.899 | 90.00 | 90.00 | 90.00 | -126728.957 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.378 | 9.944 | 23.102 | 90.00 | 90.00 | 90.00 | -1180.663 eV | 0.78% | 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.