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) | 6.163 | 17.243 | 18.471 | 90.00 | 92.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.433 | 19.377 | 17.947 | 90.00 | 93.88 | 90.00 | -1339.768 eV | 4.68% | Download CIF |
| MACE-OFF | P21/c (14) | 6.137 | 16.639 | 17.889 | 90.00 | 91.78 | 90.00 | -156450.396 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 6.165 | 17.246 | 18.475 | 90.00 | 92.01 | 90.00 | -1336.907 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.443 | 19.356 | 17.932 | 90.00 | 93.87 | 90.00 | -1339.767 eV | 4.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.245 | 16.606 | 17.662 | 90.00 | 92.09 | 90.00 | -156450.288 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.267 | 17.276 | 17.881 | 90.00 | 92.38 | 90.00 | -1336.769 eV | 0.88% | 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.