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) | 7.832 | 23.826 | 13.001 | 90.00 | 110.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.612 | 23.306 | 13.209 | 90.00 | 109.96 | 90.00 | -1584.321 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.734 | 23.443 | 12.955 | 90.00 | 110.32 | 90.00 | -178902.366 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 7.833 | 23.830 | 13.005 | 90.00 | 110.62 | 90.00 | -1576.328 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.575 | 23.320 | 13.245 | 90.00 | 109.76 | 90.00 | -1584.335 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.506 | 23.414 | 13.050 | 90.00 | 108.33 | 90.00 | -178902.553 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.542 | 24.156 | 13.127 | 90.00 | 107.89 | 90.00 | -1576.089 eV | 1.26% | 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.