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 | P212121 (19) | 6.337 | 13.043 | 18.026 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.043 | 13.002 | 17.697 | 90.00 | 90.00 | 90.00 | -1059.403 eV | 1.13% | Download CIF |
| MACE-OFF | P212121 (19) | 6.143 | 12.754 | 17.721 | 90.00 | 90.00 | 90.00 | -103943.389 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 6.316 | 13.031 | 18.006 | 90.00 | 90.00 | 90.00 | -1054.279 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.884 | 12.973 | 18.348 | 90.00 | 90.00 | 90.00 | -1059.129 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.027 | 12.964 | 18.215 | 90.00 | 90.00 | 90.00 | -103943.256 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.143 | 13.193 | 18.432 | 90.00 | 90.00 | 90.00 | -1054.180 eV | 1.08% | 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.