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) | 11.719 | 10.323 | 12.538 | 90.00 | 117.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.279 | 10.093 | 11.985 | 90.00 | 116.36 | 90.00 | -822.931 eV | 1.84% | Download CIF |
| MACE-OFF | P21 (4) | 11.423 | 9.975 | 12.217 | 90.00 | 117.54 | 90.00 | -104922.328 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 11.717 | 10.202 | 12.525 | 90.00 | 117.49 | 90.00 | -821.500 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 11.615 | 9.777 | 11.966 | 90.00 | 116.95 | 90.00 | -822.754 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.451 | 9.948 | 12.201 | 90.00 | 117.85 | 90.00 | -104922.342 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 11.725 | 10.150 | 12.404 | 90.00 | 118.14 | 90.00 | -821.587 eV | 0.53% | 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.