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) | 7.406 | 18.050 | 14.725 | 90.00 | 103.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.521 | 17.327 | 14.380 | 90.00 | 110.95 | 90.00 | -1217.387 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.244 | 17.193 | 14.436 | 90.00 | 104.12 | 90.00 | -151198.152 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 7.395 | 18.036 | 14.713 | 90.00 | 103.03 | 90.00 | -1213.354 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.553 | 17.596 | 13.738 | 90.00 | 102.09 | 90.00 | -1217.392 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.299 | 17.078 | 14.462 | 90.00 | 104.50 | 90.00 | -151198.114 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.324 | 18.024 | 14.605 | 90.00 | 103.60 | 90.00 | -1213.206 eV | 0.40% | 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.