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 (4) | 14.698 | 5.979 | 20.140 | 90.00 | 107.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.370 | 5.715 | 19.970 | 90.00 | 107.42 | 90.00 | -1138.678 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 14.544 | 5.756 | 19.979 | 90.00 | 108.13 | 90.00 | -118971.497 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 14.621 | 5.919 | 20.047 | 90.00 | 107.46 | 90.00 | -1134.377 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 13.989 | 5.709 | 20.540 | 90.00 | 108.50 | 90.00 | -1138.688 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.910 | 5.731 | 20.861 | 90.00 | 108.17 | 90.00 | -118971.518 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21 (4) | 14.031 | 5.872 | 21.121 | 90.00 | 108.50 | 90.00 | -1134.285 eV | 1.99% | 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.