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) | 17.938 | 5.475 | 22.316 | 90.00 | 117.01 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 17.938 | 5.475 | 22.316 | 90.00 | 117.01 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.551 | 5.327 | 21.795 | 90.00 | 117.60 | 90.00 | -136753.218 kJ/mol | 1.25% | Download CIF |
| UMA | P21/c (14) | 17.801 | 5.456 | 22.197 | 90.00 | 116.89 | 90.00 | -1329.380 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.818 | 5.486 | 21.601 | 90.00 | 118.34 | 90.00 | -1334.985 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.496 | 5.372 | 21.764 | 90.00 | 117.64 | 90.00 | -136753.209 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.808 | 5.461 | 22.184 | 90.00 | 117.22 | 90.00 | -1329.397 eV | 0.28% | 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.