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/c (14) | 9.781 | 4.611 | 18.999 | 90.00 | 117.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.379 | 4.568 | 18.407 | 90.00 | 118.70 | 90.00 | -488.701 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.347 | 4.561 | 18.723 | 90.00 | 117.76 | 90.00 | -81801.775 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.801 | 4.620 | 19.095 | 90.00 | 117.64 | 90.00 | -486.434 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.362 | 4.620 | 18.199 | 90.00 | 118.32 | 90.00 | -488.710 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.201 | 4.676 | 18.466 | 90.00 | 119.17 | 90.00 | -81801.828 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.045 | 4.656 | 19.163 | 90.00 | 119.25 | 90.00 | -486.385 eV | 0.93% | 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.