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) | 7.612 | 7.968 | 24.313 | 90.00 | 99.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.670 | 8.445 | 24.276 | 90.00 | 99.66 | 90.00 | -1031.121 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.866 | 7.805 | 22.379 | 90.00 | 95.15 | 90.00 | -101910.879 kJ/mol | 2.61% | Download CIF |
| UMA | P21/c (14) | 7.612 | 8.217 | 23.819 | 90.00 | 99.17 | 90.00 | -1027.216 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.454 | 7.931 | 25.166 | 90.00 | 98.67 | 90.00 | -1033.113 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.497 | 7.503 | 24.709 | 90.00 | 98.40 | 90.00 | -101912.428 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.533 | 7.898 | 24.711 | 90.00 | 99.13 | 90.00 | -1029.738 eV | 0.61% | 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.