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 | P21 (4) | 9.729 | 13.339 | 12.985 | 90.00 | 103.79 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.506 | 13.476 | 12.612 | 90.00 | 102.39 | 90.00 | -1106.229 eV | 1.16% | Download CIF |
| MACE-OFF | P21 (4) | 9.628 | 13.217 | 12.723 | 90.00 | 103.77 | 90.00 | -140467.179 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 9.702 | 13.354 | 12.992 | 90.00 | 103.72 | 90.00 | -1101.807 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 9.450 | 13.555 | 12.585 | 90.00 | 102.05 | 90.00 | -1106.247 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.687 | 13.229 | 12.627 | 90.00 | 104.05 | 90.00 | -140467.030 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21 (4) | 9.668 | 13.473 | 13.391 | 90.00 | 103.95 | 90.00 | -1101.670 eV | 0.81% | 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.