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 | P21212 (18) | 4.592 | 10.053 | 9.705 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 4.683 | 10.033 | 9.278 | 90.00 | 90.00 | 90.00 | -295.990 eV | 1.09% | Download CIF |
| MACE-OFF | P21212 (18) | 4.736 | 9.748 | 9.783 | 90.00 | 90.00 | 90.00 | -41084.383 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21212 (18) | 4.593 | 10.086 | 9.731 | 90.00 | 90.00 | 90.00 | -295.171 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 8.915 | 4.083 | 11.515 | 90.00 | 98.54 | 90.00 | -296.221 eV | 29.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.385 | 3.971 | 11.196 | 90.00 | 98.72 | 90.00 | -41084.173 kJ/mol | 30.85% | Download CIF |
| GAFF+UMA | P21 (4) | 9.781 | 4.282 | 11.089 | 90.00 | 95.28 | 90.00 | -295.061 eV | 31.27% | 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.