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) | 6.603 | 12.932 | 15.120 | 90.00 | 102.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.823 | 12.089 | 15.705 | 90.00 | 97.34 | 90.00 | -851.498 eV | 2.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.280 | 11.605 | 13.954 | 90.00 | 106.92 | 90.00 | -79965.182 kJ/mol | 4.26% | Download CIF |
| UMA Best | P21/c (14) | 6.604 | 12.972 | 15.158 | 90.00 | 102.20 | 90.00 | -849.075 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.750 | 12.557 | 15.408 | 90.00 | 97.60 | 90.00 | -851.358 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.838 | 12.509 | 14.225 | 90.00 | 99.99 | 90.00 | -81156.190 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.725 | 12.878 | 15.014 | 90.00 | 100.22 | 90.00 | -847.925 eV | 0.67% | 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.