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) | 8.012 | 20.978 | 12.469 | 90.00 | 124.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.454 | 21.683 | 12.232 | 90.00 | 124.78 | 90.00 | -1185.606 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.865 | 20.683 | 12.266 | 90.00 | 123.40 | 90.00 | -133064.742 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 7.984 | 20.807 | 12.401 | 90.00 | 124.01 | 90.00 | -1179.862 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.339 | 21.611 | 12.431 | 90.00 | 123.52 | 90.00 | -1185.573 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.524 | 20.818 | 12.613 | 90.00 | 122.66 | 90.00 | -133064.685 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.179 | 20.847 | 13.621 | 90.00 | 121.66 | 90.00 | -1178.906 eV | 3.62% | 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.