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) | 8.893 | 10.650 | 9.700 | 90.00 | 98.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.588 | 10.672 | 9.224 | 90.00 | 103.87 | 90.00 | -650.966 eV | 1.89% | Download CIF |
| MACE-OFF | P21 (4) | 8.737 | 10.333 | 9.734 | 90.00 | 99.27 | 90.00 | -73714.383 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 8.891 | 10.637 | 9.701 | 90.00 | 98.87 | 90.00 | -646.547 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.589 | 10.545 | 9.391 | 90.00 | 102.44 | 90.00 | -650.788 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.820 | 10.279 | 9.711 | 90.00 | 99.73 | 90.00 | -73714.293 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 8.899 | 10.396 | 9.769 | 90.00 | 99.87 | 90.00 | -646.454 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.