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 | P-1 (2) | 9.676 | 10.531 | 10.736 | 80.89 | 82.10 | 64.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.545 | 10.191 | 10.331 | 79.80 | 82.95 | 65.02 | -657.501 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 9.517 | 10.295 | 10.528 | 81.09 | 81.86 | 64.48 | -65636.009 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 9.655 | 10.507 | 10.701 | 80.80 | 82.10 | 64.56 | -654.030 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.759 | 10.188 | 10.201 | 78.32 | 79.16 | 64.90 | -657.477 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.670 | 10.211 | 10.345 | 81.05 | 78.53 | 64.30 | -65636.021 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.755 | 10.391 | 10.436 | 80.48 | 78.43 | 64.77 | -653.986 eV | 1.22% | 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.