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 | Pc (7) | 7.309 | 5.169 | 11.583 | 90.00 | 95.22 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.992 | 5.517 | 11.052 | 90.00 | 93.41 | 90.00 | -298.888 eV | 2.78% | Download CIF |
| MACE-OFF | Pc (7) | 7.281 | 5.045 | 11.401 | 90.00 | 93.76 | 90.00 | -52092.709 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pc (7) | 7.359 | 5.211 | 11.686 | 90.00 | 95.23 | 90.00 | -297.670 eV | 0.40% | Download CIF |
| GAFF+MACE | Pc (7) | 6.931 | 5.650 | 10.873 | 90.00 | 92.23 | 90.00 | -298.895 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.389 | 4.948 | 12.100 | 90.00 | 102.08 | 90.00 | -52092.444 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | Pc (7) | 7.542 | 4.986 | 12.162 | 90.00 | 101.84 | 90.00 | -297.638 eV | 2.57% | 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.