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 | C2/c (15) | 9.330 | 18.724 | 13.484 | 90.00 | 102.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 8.860 | 18.762 | 13.479 | 90.00 | 98.91 | 90.00 | -1451.033 eV | 1.25% | Download CIF |
| MACE-OFF | C2/c (15) | 8.915 | 18.469 | 13.117 | 90.00 | 104.56 | 90.00 | -181199.248 kJ/mol | 1.58% | Download CIF |
| UMA Best | C2/c (15) | 9.331 | 18.728 | 13.488 | 90.00 | 102.92 | 90.00 | -1446.253 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.813 | 18.473 | 13.643 | 90.00 | 97.75 | 90.00 | -1450.750 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.670 | 18.454 | 13.362 | 90.00 | 102.35 | 90.00 | -181199.080 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 9.032 | 18.349 | 13.874 | 90.00 | 101.70 | 90.00 | -1446.066 eV | 1.46% | 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.