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) | 11.100 | 5.073 | 11.910 | 90.00 | 101.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.025 | 5.058 | 11.346 | 90.00 | 99.73 | 90.00 | -432.894 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 8.799 | 5.914 | 9.554 | 90.00 | 94.42 | 90.00 | -48183.308 kJ/mol | 10.18% | Download CIF |
| UMA | P21 (4) | 10.158 | 5.664 | 10.489 | 90.00 | 100.61 | 90.00 | -290.493 eV | 5.44% | Download CIF |
| GAFF+MACE | P21 (4) | 11.048 | 5.050 | 11.272 | 90.00 | 97.06 | 90.00 | -432.889 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.817 | 5.040 | 11.956 | 90.00 | 102.40 | 90.00 | -48701.512 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.250 | 5.040 | 11.971 | 90.00 | 100.49 | 90.00 | -431.549 eV | 0.53% | 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.