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) | 11.526 | 9.211 | 13.492 | 90.00 | 122.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.920 | 8.923 | 13.365 | 90.00 | 118.84 | 90.00 | -829.441 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 11.386 | 9.162 | 12.508 | 90.00 | 120.19 | 90.00 | -114879.174 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 11.575 | 9.220 | 13.467 | 90.00 | 122.77 | 90.00 | -825.641 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.921 | 8.923 | 13.366 | 90.00 | 118.84 | 90.00 | -829.441 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.401 | 9.138 | 12.727 | 90.00 | 120.78 | 90.00 | -114879.141 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.573 | 9.275 | 13.037 | 90.00 | 122.26 | 90.00 | -825.473 eV | 0.76% | 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.