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) | 8.096 | 8.813 | 15.110 | 90.00 | 92.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.355 | 8.699 | 15.040 | 90.00 | 92.98 | 90.00 | -732.403 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.077 | 8.681 | 15.631 | 90.00 | 91.58 | 90.00 | -119335.921 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.140 | 8.843 | 15.167 | 90.00 | 92.58 | 90.00 | -730.086 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.434 | 8.545 | 14.907 | 90.00 | 90.33 | 90.00 | -732.351 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.268 | 8.589 | 15.460 | 90.00 | 90.19 | 90.00 | -119335.905 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.340 | 8.642 | 15.225 | 90.00 | 90.46 | 90.00 | -730.004 eV | 1.14% | 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.