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 | Pbca (61) | 6.161 | 31.200 | 14.228 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.150 | 28.913 | 13.698 | 90.00 | 90.00 | 90.00 | -1746.988 eV | 1.87% | Download CIF |
| MACE-OFF | Pbca (61) | 5.989 | 30.255 | 14.291 | 90.00 | 90.00 | 90.00 | -259988.032 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pbca (61) | 6.190 | 31.993 | 14.321 | 90.00 | 90.00 | 90.00 | -1737.654 eV | 0.61% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.176 | 28.910 | 13.638 | 90.00 | 90.00 | 90.00 | -1747.202 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.441 | 27.894 | 14.211 | 90.00 | 90.00 | 90.00 | -259984.278 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.617 | 30.016 | 14.572 | 90.00 | 90.00 | 90.00 | -1735.520 eV | 2.27% | 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.