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 | P-1 (2) | 8.716 | 10.827 | 17.068 | 79.88 | 77.77 | 78.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.567 | 10.666 | 16.847 | 80.44 | 77.54 | 78.56 | -1031.575 eV | 0.85% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.643 | 10.803 | 16.989 | 79.79 | 77.72 | 78.27 | -146527.344 kJ/mol | 0.27% | Download CIF |
| UMA | P-1 (2) | 8.827 | 10.983 | 17.127 | 79.81 | 77.69 | 78.77 | -1024.986 eV | 0.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.788 | 10.432 | 16.754 | 80.15 | 75.51 | 78.37 | -1031.172 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.669 | 10.772 | 16.835 | 95.04 | 104.53 | 101.53 | -146527.433 kJ/mol | 6.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.902 | 10.974 | 17.118 | 94.33 | 104.22 | 100.52 | -1024.952 eV | 6.48% | 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.