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) | 6.098 | 8.277 | 15.157 | 90.00 | 97.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.208 | 8.624 | 14.934 | 90.00 | 98.25 | 90.00 | -479.074 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.189 | 8.039 | 15.059 | 90.00 | 96.09 | 90.00 | -93453.453 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 6.201 | 8.451 | 15.364 | 90.00 | 97.65 | 90.00 | -478.724 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.882 | 9.324 | 12.150 | 90.00 | 93.73 | 90.00 | -479.609 eV | 7.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.429 | 7.819 | 15.120 | 90.00 | 97.42 | 90.00 | -93453.468 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.211 | 8.514 | 15.312 | 90.00 | 97.73 | 90.00 | -478.724 eV | 1.02% | 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.