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) | 8.539 | 8.580 | 24.010 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.479 | 8.013 | 23.088 | 90.00 | 90.00 | 90.00 | -1213.317 eV | 3.81% | Download CIF |
| MACE-OFF | P212121 (19) | 8.352 | 8.469 | 23.135 | 90.00 | 90.00 | 90.00 | -171553.536 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 8.559 | 8.598 | 24.167 | 90.00 | 90.00 | 90.00 | -1198.955 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.931 | 8.229 | 21.715 | 90.00 | 90.00 | 90.00 | -1212.194 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.451 | 8.455 | 23.153 | 90.00 | 90.00 | 90.00 | -171553.480 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.508 | 8.592 | 24.427 | 90.00 | 90.00 | 90.00 | -1198.579 eV | 0.37% | 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.