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) | 9.280 | 9.538 | 12.238 | 88.01 | 79.69 | 81.41 | - | - | Download CIF |
| MACE | P-1 (2) | 8.798 | 9.715 | 12.479 | 77.19 | 85.34 | 76.69 | -711.796 eV | 3.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.075 | 9.322 | 12.065 | 89.67 | 80.05 | 81.88 | -76087.502 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 9.286 | 9.543 | 12.249 | 88.06 | 79.71 | 81.42 | -708.935 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.451 | 9.579 | 11.940 | 75.64 | 89.81 | 77.33 | -711.588 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.064 | 9.433 | 11.738 | 91.45 | 99.43 | 98.61 | -76087.510 kJ/mol | 4.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.254 | 9.675 | 12.040 | 88.81 | 79.87 | 80.87 | -708.889 eV | 0.70% | 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.