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) | 9.853 | 5.401 | 21.913 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.878 | 4.602 | 24.813 | 90.00 | 108.16 | 90.00 | -752.062 eV | 5.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.754 | 5.225 | 21.206 | 90.00 | 102.87 | 90.00 | -94741.381 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 9.858 | 5.403 | 21.919 | 90.00 | 103.21 | 90.00 | -750.251 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.525 | 5.669 | 20.376 | 90.00 | 95.43 | 90.00 | -751.558 eV | 3.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.796 | 5.239 | 21.008 | 90.00 | 102.51 | 90.00 | -94741.378 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.858 | 5.620 | 20.536 | 90.00 | 96.07 | 90.00 | -750.078 eV | 2.39% | 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.