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 | C2/c (15) | 13.163 | 10.966 | 11.325 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.707 | 10.707 | 11.561 | 90.00 | 92.51 | 90.00 | -1063.546 eV | 1.53% | Download CIF |
| MACE-OFF | C2/c (15) | 12.725 | 10.621 | 11.577 | 90.00 | 92.42 | 90.00 | -144794.125 kJ/mol | 1.67% | Download CIF |
| UMA Best | C2/c (15) | 13.175 | 10.960 | 11.357 | 90.00 | 94.88 | 90.00 | -1058.036 eV | 0.08% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.793 | 10.694 | 11.495 | 90.00 | 93.21 | 90.00 | -1063.550 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.714 | 10.598 | 11.617 | 90.00 | 92.47 | 90.00 | -144794.127 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.260 | 10.924 | 11.604 | 90.00 | 95.03 | 90.00 | -1057.984 eV | 0.62% | 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.