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) | 6.180 | 7.717 | 26.675 | 90.00 | 100.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.146 | 7.479 | 26.305 | 90.00 | 100.39 | 90.00 | -807.292 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 6.001 | 7.333 | 26.799 | 90.00 | 101.22 | 90.00 | -97563.345 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 6.145 | 7.678 | 26.828 | 90.00 | 100.36 | 90.00 | -803.616 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.196 | 7.435 | 26.189 | 90.00 | 101.01 | 90.00 | -807.250 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.010 | 7.355 | 26.694 | 90.00 | 102.76 | 90.00 | -97563.348 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.198 | 7.651 | 26.742 | 90.00 | 101.59 | 90.00 | -803.566 eV | 0.35% | 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.