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) | 8.029 | 9.621 | 9.906 | 74.39 | 81.55 | 83.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.966 | 9.486 | 9.770 | 74.05 | 80.34 | 82.22 | -443.553 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 8.129 | 9.448 | 10.069 | 75.17 | 81.21 | 85.47 | -70373.510 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.081 | 9.637 | 9.917 | 74.17 | 81.04 | 82.65 | -444.356 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.192 | 9.196 | 10.342 | 72.21 | 75.59 | 83.85 | -443.262 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.898 | 8.852 | 11.040 | 68.87 | 73.12 | 85.23 | -70373.643 kJ/mol | 4.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.116 | 9.203 | 10.714 | 70.54 | 75.15 | 83.54 | -443.990 eV | 3.24% | 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.