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) | 5.418 | 15.648 | 12.431 | 90.00 | 92.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.028 | 14.567 | 13.085 | 90.00 | 97.14 | 90.00 | -659.965 eV | 3.66% | Download CIF |
| MACE-OFF | P21 (4) | 5.215 | 15.164 | 12.170 | 90.00 | 91.60 | 90.00 | -73775.130 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 5.416 | 15.604 | 12.397 | 90.00 | 92.26 | 90.00 | -657.658 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 5.157 | 15.261 | 12.571 | 90.00 | 92.35 | 90.00 | -659.625 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.239 | 15.202 | 12.215 | 90.00 | 90.12 | 90.00 | -73775.112 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 5.364 | 15.434 | 12.285 | 90.00 | 90.02 | 90.00 | -657.620 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.