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) | 6.260 | 10.730 | 31.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.237 | 10.412 | 31.954 | 90.00 | 90.00 | 90.00 | -1394.601 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 5.838 | 9.446 | 28.732 | 90.00 | 90.00 | 90.00 | -146331.314 kJ/mol | 4.44% | Download CIF |
| UMA Best | P212121 (19) | 6.259 | 10.728 | 31.214 | 90.00 | 90.00 | 90.00 | -1390.039 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.304 | 10.681 | 30.973 | 90.00 | 90.00 | 90.00 | -1394.201 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.203 | 10.592 | 30.691 | 90.00 | 90.00 | 90.00 | -148208.866 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.246 | 10.705 | 31.049 | 90.00 | 90.00 | 90.00 | -1390.006 eV | 0.17% | 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.