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 | P43212 (96) | 10.730 | 10.730 | 35.040 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 10.586 | 10.586 | 34.492 | 90.00 | 90.00 | 90.00 | -2601.309 eV | 0.71% | Download CIF |
| MACE-OFF | P43212 (96) | 10.669 | 10.669 | 34.519 | 90.00 | 90.00 | 90.00 | -298508.527 kJ/mol | 0.44% | Download CIF |
| UMA Best | P43212 (96) | 10.732 | 10.732 | 35.046 | 90.00 | 90.00 | 90.00 | -2587.091 eV | 0.01% | Download CIF |
| GAFF+MACE | P43212 (96) | 10.413 | 10.413 | 35.970 | 90.00 | 90.00 | 90.00 | -2599.684 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 10.456 | 10.456 | 34.941 | 90.00 | 90.00 | 90.00 | -298508.411 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.498 | 10.498 | 36.296 | 90.00 | 90.00 | 90.00 | -2587.400 eV | 1.32% | 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.